2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile

C24H27N9O — CID 171479953

IUPAC2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2nc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1
InChIInChI=1S/C24H27N9O/c1-15-13-33(23-22-21(30(4)24(34)28-23)14-31(29-22)10-7-25)16(2)12-32(15)17(3)18-5-6-19-20(11-18)27-9-8-26-19/h5-6,8-9,11,14-17H,10,12-13H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyJKBZKHAFTAMELO-IKGGRYGDSA-N
MW457.54 g/mol
LogP2.26
Rot. Bonds4

About 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile (PubChem CID 171479953) has the molecular formula C24H27N9O and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
PubChem CID171479953
Molecular FormulaC24H27N9O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
SMILESC[C@@H]1CN(c2nc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1
InChIInChI=1S/C24H27N9O/c1-15-13-33(23-22-21(30(4)24(34)28-23)14-31(29-22)10-7-25)16(2)12-32(15)17(3)18-5-6-19-20(11-18)27-9-8-26-19/h5-6,8-9,11,14-17H,10,12-13H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyJKBZKHAFTAMELO-IKGGRYGDSA-N
XLogP2.26
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile with MolForge

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Related Compounds

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1-Benzyl-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-4-yl]urea
CID 53236674
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-4-yl]-3-(2-phenylethyl)urea
CID 53236676
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-3-(2-phenylethyl)urea
CID 53239587
1-[4-[3-[4-Amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 130363327
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-4-yl]-3-phenylurea
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CID 53259291
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CID 58379553
1-(1-Acetylpiperidin-4-yl)-3-methyl-8-(3-pyrazol-1-ylphenyl)imidazo[4,5-c][1,5]naphthyridin-2-one
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3-methyl-9-(6-pyrazol-1-ylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
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6-[5-Butyl-3-(6-methyl-2-pyridinyl)triazol-4-yl]quinoxaline
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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile (CID 171479953) is 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile is C[C@@H]1CN(c2nc(=O)n(C)c3cn(CC#N)nc23)[C@@H](C)CN1[C@@H](C)c1ccc2nccnc2c1.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The InChIKey is JKBZKHAFTAMELO-IKGGRYGDSA-N. The full InChI is InChI=1S/C24H27N9O/c1-15-13-33(23-22-21(30(4)24(34)28-23)14-31(29-22)10-7-25)16(2)12-32(15)17(3)18-5-6-19-20(11-18)27-9-8-26-19/h5-6,8-9,11,14-17H,10,12-13H2,1-4H3/t15-,16+,17+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile has a molecular weight of 457.54 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 171479953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).