[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

C28H29ClN6O — CID 42672698

IUPAC[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nc(C3CCCCC3)nc3c2cnn3-c2ccccc2Cl)CC1
InChIInChI=1S/C28H29ClN6O/c29-23-13-7-8-14-24(23)35-27-22(19-30-35)26(31-25(32-27)20-9-3-1-4-10-20)33-15-17-34(18-16-33)28(36)21-11-5-2-6-12-21/h2,5-8,11-14,19-20H,1,3-4,9-10,15-18H2
InChIKeyPHKXYWASKRTQIZ-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.48
Rot. Bonds4

About [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 42672698) has the molecular formula C28H29ClN6O and a molecular weight of 501.03 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID42672698
Molecular FormulaC28H29ClN6O
Molecular Weight501.03 g/mol
Exact Mass500.21
IUPAC Name[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nc(C3CCCCC3)nc3c2cnn3-c2ccccc2Cl)CC1
InChIInChI=1S/C28H29ClN6O/c29-23-13-7-8-14-24(23)35-27-22(19-30-35)26(31-25(32-27)20-9-3-1-4-10-20)33-15-17-34(18-16-33)28(36)21-11-5-2-6-12-21/h2,5-8,11-14,19-20H,1,3-4,9-10,15-18H2
InChIKeyPHKXYWASKRTQIZ-UHFFFAOYSA-N
XLogP5.48
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42672704
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42672695
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42672705
[4-(6-cyclohexyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 42674111
1-(2-chlorophenyl)-6-cyclohexyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 42672634
[4-[1-(2-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671993
4-[4-(benzenesulfonyl)piperazin-1-yl]-1-(2-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidine
CID 42672036
[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673911
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42673909
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 42673922
[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 171988066
(2-chlorophenyl)-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 83282746

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (CID 42672698) is [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nc(C3CCCCC3)nc3c2cnn3-c2ccccc2Cl)CC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is PHKXYWASKRTQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O/c29-23-13-7-8-14-24(23)35-27-22(19-30-35)26(31-25(32-27)20-9-3-1-4-10-20)33-15-17-34(18-16-33)28(36)21-11-5-2-6-12-21/h2,5-8,11-14,19-20H,1,3-4,9-10,15-18H2.
What are the key properties of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 501.03 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 42672698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).