2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C27H32N8O — CID 171480137

IUPAC2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCc1nc2ccc(C(C)N3C[C@H](C)N(c4cc(=O)n(C)c5cn(CC#N)nc45)C[C@H]3C)cc2nc1C
InChIInChI=1S/C27H32N8O/c1-16-14-35(24-12-26(36)32(6)25-15-33(10-9-28)31-27(24)25)17(2)13-34(16)20(5)21-7-8-22-23(11-21)30-19(4)18(3)29-22/h7-8,11-12,15-17,20H,10,13-14H2,1-6H3/t16-,17+,20?/m1/s1
InChIKeyHNVXKRVFONEZLJ-LIHHCBPRSA-N
MW484.61 g/mol
LogP3.48
Rot. Bonds4

About 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480137) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480137
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCc1nc2ccc(C(C)N3C[C@H](C)N(c4cc(=O)n(C)c5cn(CC#N)nc45)C[C@H]3C)cc2nc1C
InChIInChI=1S/C27H32N8O/c1-16-14-35(24-12-26(36)32(6)25-15-33(10-9-28)31-27(24)25)17(2)13-34(16)20(5)21-7-8-22-23(11-21)30-19(4)18(3)29-22/h7-8,11-12,15-17,20H,10,13-14H2,1-6H3/t16-,17+,20?/m1/s1
InChIKeyHNVXKRVFONEZLJ-LIHHCBPRSA-N
XLogP3.48
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480137) is 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is Cc1nc2ccc(C(C)N3C[C@H](C)N(c4cc(=O)n(C)c5cn(CC#N)nc45)C[C@H]3C)cc2nc1C.
What is the InChIKey of 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is HNVXKRVFONEZLJ-LIHHCBPRSA-N. The full InChI is InChI=1S/C27H32N8O/c1-16-14-35(24-12-26(36)32(6)25-15-33(10-9-28)31-27(24)25)17(2)13-34(16)20(5)21-7-8-22-23(11-21)30-19(4)18(3)29-22/h7-8,11-12,15-17,20H,10,13-14H2,1-6H3/t16-,17+,20?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 484.61 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[1-(2,3-dimethylquinoxalin-6-yl)ethyl]-2,5-dimethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).