5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile

5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile

CAS: 866206-54-4

Formula: C19H17ClFN5S

SMILES: FC1=C(C=C(CN2CCC(CC2)NC2=C3C=C(Cl)SC3=NC=N2)C=C1)C#N

IUPAC: 5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile

InChI: InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)

Composition: C (56.78%), H (4.26%), Cl (8.82%), F (4.73%), N (17.43%), S (7.98%)

Molar Mass: 401.89

Atom Count: 44

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	401.0877226
Formal Charge	0
FSP3	0.32
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	IENZFHBNCRQMNP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	106.49
Topological Polar Surface Area	64.84
Polarizability	40.08
Ring Count	4
Rotatable Bond Count	4

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