azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone

C23H32N4O — CID 167205916

IUPACazepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC(C)c1cc(C2CC3CCC2C3)nc2cc(C(=O)N3CCCCCC3)nn12
InChIInChI=1S/C23H32N4O/c1-15(2)21-13-19(18-12-16-7-8-17(18)11-16)24-22-14-20(25-27(21)22)23(28)26-9-5-3-4-6-10-26/h13-18H,3-12H2,1-2H3
InChIKeyRTPUZUBVZBWTOH-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.77
Rot. Bonds3

About azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 167205916) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID167205916
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Nameazepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC(C)c1cc(C2CC3CCC2C3)nc2cc(C(=O)N3CCCCCC3)nn12
InChIInChI=1S/C23H32N4O/c1-15(2)21-13-19(18-12-16-7-8-17(18)11-16)24-22-14-20(25-27(21)22)23(28)26-9-5-3-4-6-10-26/h13-18H,3-12H2,1-2H3
InChIKeyRTPUZUBVZBWTOH-UHFFFAOYSA-N
XLogP4.77
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(5-cyclohexyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167206284
azepan-1-yl-[5-(7-bicyclo[4.1.0]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 172500710
[5-[(4-methylcyclohexyl)methyl]-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 167206328
azepan-1-yl-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 744096
[5-(cyclohexylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 172500718
azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287
azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206022
(4-hydroxypiperidin-1-yl)-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 143022801
azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 166154633
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 124754709
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441537
piperidin-1-yl-(2-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 141385532

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 167205916) is azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC(C)c1cc(C2CC3CCC2C3)nc2cc(C(=O)N3CCCCCC3)nn12.
What is the InChIKey of azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is RTPUZUBVZBWTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-15(2)21-13-19(18-12-16-7-8-17(18)11-16)24-22-14-20(25-27(21)22)23(28)26-9-5-3-4-6-10-26/h13-18H,3-12H2,1-2H3.
What are the key properties of azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 380.54 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 167205916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).