2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C27H35N9O — CID 178185330

IUPAC2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccn3nc(C)c(C)c3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H35N9O/c1-7-20-15-35(23-13-25(37)32(6)24-16-33(12-10-28)31-26(23)24)21(8-2)14-34(20)19(5)22-9-11-36-27(29-22)17(3)18(4)30-36/h9,11,13,16,19-21H,7-8,12,14-15H2,1-6H3/t19-,20-,21+/m1/s1
InChIKeyLYOBQXUMQSGIGT-NJYVYQBISA-N
MW501.64 g/mol
LogP3.36
Rot. Bonds6

About 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 178185330) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID178185330
Molecular FormulaC27H35N9O
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccn3nc(C)c(C)c3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H35N9O/c1-7-20-15-35(23-13-25(37)32(6)24-16-33(12-10-28)31-26(23)24)21(8-2)14-34(20)19(5)22-9-11-36-27(29-22)17(3)18(4)30-36/h9,11,13,16,19-21H,7-8,12,14-15H2,1-6H3/t19-,20-,21+/m1/s1
InChIKeyLYOBQXUMQSGIGT-NJYVYQBISA-N
XLogP3.36
TPSA100.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 178185330) is 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2ccn3nc(C)c(C)c3n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is LYOBQXUMQSGIGT-NJYVYQBISA-N. The full InChI is InChI=1S/C27H35N9O/c1-7-20-15-35(23-13-25(37)32(6)24-16-33(12-10-28)31-26(23)24)21(8-2)14-34(20)19(5)22-9-11-36-27(29-22)17(3)18(4)30-36/h9,11,13,16,19-21H,7-8,12,14-15H2,1-6H3/t19-,20-,21+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 501.64 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[(1R)-1-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 178185330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).