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1-{4-[(1R)-1-[2-({5-[6-(dimethylamino)pyrimidin-4-yl]-3H-1,3-benzodiazol-2-yl}amino)pyridin-4-yl]ethyl]piperazin-1-yl}-3,3,3-trifluoropropan-1-one

1-{4-[(1R)-1-[2-({5-[6-(dimethylamino)pyrimidin-4-yl]-3H-1,3-benzodiazol-2-yl}amino)pyridin-4-yl]ethyl]piperazin-1-yl}-3,3,3-trifluoropropan-1-one

CAS: 2409479-29-2

Formula: C27H30F3N9O

SMILES: C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)C1=CC(NC2=NC3=CC=C(C=C3N2)C2=NC=NC(=C2)N(C)C)=NC=C1

IUPAC: 1-{4-[(1R)-1-[2-({6-[6-(dimethylamino)pyrimidin-4-yl]-1H-1,3-benzodiazol-2-yl}amino)pyridin-4-yl]ethyl]piperazin-1-yl}-3,3,3-trifluoropropan-1-one

InChI: InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1

Composition: C (58.58%), H (5.46%), F (10.30%), N (22.77%), O (2.89%)

Molar Mass: 553.594

Atom Count: 70

Heavy Atom Count: 40

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 1
Exact Mass 553.252541111
Formal Charge 0
FSP3 0.37
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 2
InChIKey HZRJHVDNTDBTOZ-QGZVFWFLSA-N
Lipinski's Rule of Five
Molar Refractivity 146.1
Topological Polar Surface Area 106.17
Polarizability 56.14
Ring Count 5
Rotatable Bond Count 8

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