2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C23H30N8O — CID 172636938

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccncn2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C23H30N8O/c1-5-17-13-31(18(6-2)12-30(17)16(3)19-7-9-25-15-26-19)20-11-22(32)28(4)21-14-29(10-8-24)27-23(20)21/h7,9,11,14-18H,5-6,10,12-13H2,1-4H3/t16?,17-,18+/m1/s1
InChIKeyDEVMVDXEPJOAEW-RWZMTBSZSA-N
MW434.55 g/mol
LogP2.49
Rot. Bonds6

About 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636938) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID172636938
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccncn2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C23H30N8O/c1-5-17-13-31(18(6-2)12-30(17)16(3)19-7-9-25-15-26-19)20-11-22(32)28(4)21-14-29(10-8-24)27-23(20)21/h7,9,11,14-18H,5-6,10,12-13H2,1-4H3/t16?,17-,18+/m1/s1
InChIKeyDEVMVDXEPJOAEW-RWZMTBSZSA-N
XLogP2.49
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(2,6-naphthyridin-3-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637145
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-quinoxalin-2-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636960
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(3-methylbenzimidazol-5-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636865
2-[7-[(2S,5R)-4-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637122
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636995
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 178185221
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480154
2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-methyl-2-oxo-3-pyridinyl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636905
2-[7-[(2S,5R)-4-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 178185184
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
2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile
CID 172637040
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 177310026

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636938) is 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccncn2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is DEVMVDXEPJOAEW-RWZMTBSZSA-N. The full InChI is InChI=1S/C23H30N8O/c1-5-17-13-31(18(6-2)12-30(17)16(3)19-7-9-25-15-26-19)20-11-22(32)28(4)21-14-29(10-8-24)27-23(20)21/h7,9,11,14-18H,5-6,10,12-13H2,1-4H3/t16?,17-,18+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 434.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-(1-pyrimidin-4-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).