[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone

C27H42N4O — CID 167206325

IUPAC[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
SMILESCCC(CC)c1cc(CC2CCCCCC2)nc2cc(C(=O)N3CCCCC3(C)C)nn12
InChIInChI=1S/C27H42N4O/c1-5-21(6-2)24-18-22(17-20-13-9-7-8-10-14-20)28-25-19-23(29-31(24)25)26(32)30-16-12-11-15-27(30,3)4/h18-21H,5-17H2,1-4H3
InChIKeyYVQCYJQKVHPMOI-UHFFFAOYSA-N
MW438.66 g/mol
LogP6.55
Rot. Bonds6

About [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone

[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone (PubChem CID 167206325) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
PubChem CID167206325
Molecular FormulaC27H42N4O
Molecular Weight438.66 g/mol
Exact Mass438.34
IUPAC Name[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
SMILESCCC(CC)c1cc(CC2CCCCCC2)nc2cc(C(=O)N3CCCCC3(C)C)nn12
InChIInChI=1S/C27H42N4O/c1-5-21(6-2)24-18-22(17-20-13-9-7-8-10-14-20)28-25-19-23(29-31(24)25)26(32)30-16-12-11-15-27(30,3)4/h18-21H,5-17H2,1-4H3
InChIKeyYVQCYJQKVHPMOI-UHFFFAOYSA-N
XLogP6.55
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(cyclohexylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 172500718
5-(cyclohexylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206071
[5-(cyclohexylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyethyl)-2,2-dimethylpiperazin-1-yl]methanone
CID 166154643
[5-[(4-methylcyclohexyl)methyl]-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 167206328
5-(cyclohexylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206058
azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206022
azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287
ethyl 5-(cyclobutylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205929
5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206070
ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206190
azepan-1-yl-(5-cyclohexyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167206284
azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 166154633

Frequently Asked Questions

What is the IUPAC name of [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone (CID 167206325) is [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone is CCC(CC)c1cc(CC2CCCCCC2)nc2cc(C(=O)N3CCCCC3(C)C)nn12.
What is the InChIKey of [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone?
The InChIKey is YVQCYJQKVHPMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O/c1-5-21(6-2)24-18-22(17-20-13-9-7-8-10-14-20)28-25-19-23(29-31(24)25)26(32)30-16-12-11-15-27(30,3)4/h18-21H,5-17H2,1-4H3.
What are the key properties of [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone?
[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone has a molecular weight of 438.66 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 167206325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).