2-[(5-chloro-2-{[4-(piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

2-[(5-chloro-2-{[4-(piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

CAS: 1439934-41-4

Formula: C22H24ClN7O

SMILES: CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(C=C2)N2CCNCC2)=NC=C1Cl

IUPAC: 2-[(5-chloro-2-{[4-(piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

InChI: InChI=1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)

Composition: C (60.34%), H (5.52%), Cl (8.09%), N (22.39%), O (3.65%)

Molar Mass: 437.93

Atom Count: 55

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	437.1730861
Formal Charge	0
FSP3	0.23
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
InChIKey	FCLOIQHNUARDSR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	123.92
Topological Polar Surface Area	94.21
Polarizability	45.88
Ring Count	4
Rotatable Bond Count	6

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