azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C27H40N4O — CID 167206022

IUPACazepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(CC3CCCCC3)cc(C3CCCCCC3)n2n1)N1CCCCCC1
InChIInChI=1S/C27H40N4O/c32-27(30-16-10-3-4-11-17-30)24-20-26-28-23(18-21-12-6-5-7-13-21)19-25(31(26)29-24)22-14-8-1-2-9-15-22/h19-22H,1-18H2
InChIKeyZNGIPTPMCGKQHG-UHFFFAOYSA-N
MW436.64 g/mol
LogP6.31
Rot. Bonds4

About azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 167206022) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID167206022
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Nameazepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(CC3CCCCC3)cc(C3CCCCCC3)n2n1)N1CCCCCC1
InChIInChI=1S/C27H40N4O/c32-27(30-16-10-3-4-11-17-30)24-20-26-28-23(18-21-12-6-5-7-13-21)19-25(31(26)29-24)22-14-8-1-2-9-15-22/h19-22H,1-18H2
InChIKeyZNGIPTPMCGKQHG-UHFFFAOYSA-N
XLogP6.31
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287
[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-(5-cyclohexyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167206284
5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206070
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]-(2,2-dimethylpiperidin-1-yl)methanone
CID 172500718
[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 167206325
azepan-1-yl-[5-(7-bicyclo[4.1.0]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 172500710
ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206190
azocan-1-yl-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]methanone
CID 95829493
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 azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 167206022) is azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(CC3CCCCC3)cc(C3CCCCCC3)n2n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is ZNGIPTPMCGKQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O/c32-27(30-16-10-3-4-11-17-30)24-20-26-28-23(18-21-12-6-5-7-13-21)19-25(31(26)29-24)22-14-8-1-2-9-15-22/h19-22H,1-18H2.
What are the key properties of azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 436.64 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 167206022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).