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

C24H29N9O — CID 178185350

IUPAC2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1[C@H](C)c1ccn2nccc2n1
InChIInChI=1S/C24H29N9O/c1-5-18-14-31(20-12-23(34)29(4)21-15-30(11-8-25)28-24(20)21)16(2)13-32(18)17(3)19-7-10-33-22(27-19)6-9-26-33/h6-7,9-10,12,15-18H,5,11,13-14H2,1-4H3/t16-,17+,18+/m0/s1
InChIKeyUHGMKGYHRKZRRW-RCCFBDPRSA-N
MW459.56 g/mol
LogP2.35
Rot. Bonds5

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

2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 178185350) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID178185350
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1[C@H](C)c1ccn2nccc2n1
InChIInChI=1S/C24H29N9O/c1-5-18-14-31(20-12-23(34)29(4)21-15-30(11-8-25)28-24(20)21)16(2)13-32(18)17(3)19-7-10-33-22(27-19)6-9-26-33/h6-7,9-10,12,15-18H,5,11,13-14H2,1-4H3/t16-,17+,18+/m0/s1
InChIKeyUHGMKGYHRKZRRW-RCCFBDPRSA-N
XLogP2.35
TPSA100.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-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)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 178185350) is 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-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)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1[C@H](C)c1ccn2nccc2n1.
What is the InChIKey of 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is UHGMKGYHRKZRRW-RCCFBDPRSA-N. The full InChI is InChI=1S/C24H29N9O/c1-5-18-14-31(20-12-23(34)29(4)21-15-30(11-8-25)28-24(20)21)16(2)13-32(18)17(3)19-7-10-33-22(27-19)6-9-26-33/h6-7,9-10,12,15-18H,5,11,13-14H2,1-4H3/t16-,17+,18+/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 459.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-1-pyrazolo[1,5-a]pyrimidin-5-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 178185350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).