[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C29H39N5O — CID 134320702

IUPAC[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cccc(C)c1N(C)c1cc(C2CCC(C)(C)CC2)nc2cc(C(=O)N3CCCCC3)nn12
InChIInChI=1S/C29H39N5O/c1-20-10-9-11-21(2)27(20)32(5)26-19-23(22-12-14-29(3,4)15-13-22)30-25-18-24(31-34(25)26)28(35)33-16-7-6-8-17-33/h9-11,18-19,22H,6-8,12-17H2,1-5H3
InChIKeyYHWHDDWZTNIGJJ-UHFFFAOYSA-N
MW473.67 g/mol
LogP6.42
Rot. Bonds4

About [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 134320702) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID134320702
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cccc(C)c1N(C)c1cc(C2CCC(C)(C)CC2)nc2cc(C(=O)N3CCCCC3)nn12
InChIInChI=1S/C29H39N5O/c1-20-10-9-11-21(2)27(20)32(5)26-19-23(22-12-14-29(3,4)15-13-22)30-25-18-24(31-34(25)26)28(35)33-16-7-6-8-17-33/h9-11,18-19,22H,6-8,12-17H2,1-5H3
InChIKeyYHWHDDWZTNIGJJ-UHFFFAOYSA-N
XLogP6.42
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
CID 161284335
[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320514
azepan-1-yl-(5-cyclohexyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167206284
azepan-1-yl-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 744096
[7-(dimethylamino)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135300332
2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 134280552
2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 159410843
2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane
CID 159420553
azepan-1-yl-(7-methyl-2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone
CID 53175345
(4-hydroxypiperidin-1-yl)-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 143022801
azepan-1-yl-[5-(7-bicyclo[4.1.0]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 172500710
azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287

Frequently Asked Questions

What is the IUPAC name of [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 134320702) is [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is Cc1cccc(C)c1N(C)c1cc(C2CCC(C)(C)CC2)nc2cc(C(=O)N3CCCCC3)nn12.
What is the InChIKey of [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is YHWHDDWZTNIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O/c1-20-10-9-11-21(2)27(20)32(5)26-19-23(22-12-14-29(3,4)15-13-22)30-25-18-24(31-34(25)26)28(35)33-16-7-6-8-17-33/h9-11,18-19,22H,6-8,12-17H2,1-5H3.
What are the key properties of [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 473.67 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134320702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).