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5-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-2-methanesulfonyl-9-methyl-2,4,6,9-tetraazatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

5-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-2-methanesulfonyl-9-methyl-2,4,6,9-tetraazatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

CAS: 2035509-96-5

Formula: C32H40N8O5S

SMILES: CCOC1=CC(=CC=C1NC1=NC=C2N(C)C(=O)C3=CC=CC=C3N(C2=N1)S(C)(=O)=O)C(=O)N1CCC(CC1)N1CCN(C)CC1

IUPAC: 5-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-2-methanesulfonyl-9-methyl-2,4,6,9-tetraazatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

InChI: InChI=1S/C32H40N8O5S/c1-5-45-28-20-22(30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38)10-11-25(28)34-32-33-21-27-29(35-32)40(46(4,43)44)26-9-7-6-8-24(26)31(42)37(27)3/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)

Composition: C (59.24%), H (6.21%), N (17.27%), O (12.33%), S (4.94%)

Molar Mass: 648.78

Atom Count: 86

Heavy Atom Count: 46

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 648.284237594
Formal Charge 0
FSP3 0.44
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 10
Hydrogen Bond Donor Count 1
InChIKey HTFNVAVTYILUCF-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 177
Topological Polar Surface Area 131.52
Polarizability 67.37
Ring Count 6
Rotatable Bond Count 6

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Purity LeadTime CAS PacketSize UnitPrice
98% <4 Days 2035509-96-5 $84.08-$730.77$84.08$144.47$210.97$433.41$730.77
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