3-amino-6-chloro-5-[(3S)-4-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

CAS: 906805-42-3

Formula: C23H31Cl2N7O

SMILES: CC[C@H]1CN(CCN1C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=C(Cl)N=C(C(N)=O)C(N)=N1

IUPAC: 3-amino-6-chloro-5-[(3S)-4-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

InChI: InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1

Composition: C (56.10%), H (6.35%), Cl (14.40%), N (19.91%), O (3.25%)

Molar Mass: 492.45

Atom Count: 64

Heavy Atom Count: 33

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	491.196714
Formal Charge	0
FSP3	0.52
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
InChIKey	UYDYJFWSPRQEAX-KRWDZBQOSA-N
Lipinski's Rule of Five	1
Molar Refractivity	135.93
Topological Polar Surface Area	104.61
Polarizability	50.78
Ring Count	4
Rotatable Bond Count	6

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