4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde

C26H29N7O — CID 148702194

IUPAC4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCC(C=O)CC3)n2n1
InChIInChI=1S/C26H29N7O/c1-17-26(29-21-7-3-2-6-20(21)27-17)22-14-24-30-23(32-12-4-5-13-32)15-25(33(24)31-22)28-19-10-8-18(16-34)9-11-19/h2-3,6-7,14-16,18-19,28H,4-5,8-13H2,1H3
InChIKeyNVOPAOQDZPQVKU-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.42
Rot. Bonds5

About 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde

4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde (PubChem CID 148702194) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde
PubChem CID148702194
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCC(C=O)CC3)n2n1
InChIInChI=1S/C26H29N7O/c1-17-26(29-21-7-3-2-6-20(21)27-17)22-14-24-30-23(32-12-4-5-13-32)15-25(33(24)31-22)28-19-10-8-18(16-34)9-11-19/h2-3,6-7,14-16,18-19,28H,4-5,8-13H2,1H3
InChIKeyNVOPAOQDZPQVKU-UHFFFAOYSA-N
XLogP4.42
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylquinoxalin-2-yl)-N-[(3R)-oxolan-3-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71099793
4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride
CID 155519903
2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71099810
1-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylpropan-2-ol;hydrochloride
CID 155523796
1-methyl-4-[[2-(3-methyl-6-propylpyrazin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol
CID 71099864
4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol
CID 71099853
[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate
CID 172763983
2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 171350984
N-cyclopentyl-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868596
2-methyl-1-[[2-(3-methyl-7,8-dihydro-6H-pyrano[2,3-b]pyrazin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
CID 53374764
7-(cyclopropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;N-cyclopropyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158586820
N-cyclohexyl-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 143769216

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde (CID 148702194) is 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde is Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCC(C=O)CC3)n2n1.
What is the InChIKey of 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde?
The InChIKey is NVOPAOQDZPQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-17-26(29-21-7-3-2-6-20(21)27-17)22-14-24-30-23(32-12-4-5-13-32)15-25(33(24)31-22)28-19-10-8-18(16-34)9-11-19/h2-3,6-7,14-16,18-19,28H,4-5,8-13H2,1H3.
What are the key properties of 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde?
4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde has a molecular weight of 455.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 148702194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).