5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

CAS: 1197958-12-5

Formula: C26H34ClN6O2P

SMILES: COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N(C)C

IUPAC: 5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

InChI: InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)

Composition: C (59.03%), H (6.48%), Cl (6.70%), N (15.89%), O (6.05%), P (5.85%)

Molar Mass: 529.02

Atom Count: 70

Heavy Atom Count: 36

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	528.2169391
Formal Charge	0
FSP3	0.38
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
InChIKey	OVDSPTSBIQCAIN-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	148.72
Topological Polar Surface Area	82.62
Polarizability	56.18
Ring Count	4
Rotatable Bond Count	8

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