[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C29H31ClN6O2 — CID 42672705

IUPAC[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc(C4CCCCC4)nc4c3cnn4-c3ccccc3Cl)CC2)c1
InChIInChI=1S/C29H31ClN6O2/c1-38-22-11-7-10-21(18-22)29(37)35-16-14-34(15-17-35)27-23-19-31-36(25-13-6-5-12-24(25)30)28(23)33-26(32-27)20-8-3-2-4-9-20/h5-7,10-13,18-20H,2-4,8-9,14-17H2,1H3
InChIKeyXFTXAPDURARZKP-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.49
Rot. Bonds5

About [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 42672705) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID42672705
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc(C4CCCCC4)nc4c3cnn4-c3ccccc3Cl)CC2)c1
InChIInChI=1S/C29H31ClN6O2/c1-38-22-11-7-10-21(18-22)29(37)35-16-14-34(15-17-35)27-23-19-31-36(25-13-6-5-12-24(25)30)28(23)33-26(32-27)20-8-3-2-4-9-20/h5-7,10-13,18-20H,2-4,8-9,14-17H2,1H3
InChIKeyXFTXAPDURARZKP-UHFFFAOYSA-N
XLogP5.49
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42672698
(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-(6-cyclohexyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 42674111
[4-[1-(2-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671993
[4-[6-(methoxymethyl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42671569
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-methoxyethanone
CID 42673922
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
CID 42679216
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93117927

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 42672705) is [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(c3nc(C4CCCCC4)nc4c3cnn4-c3ccccc3Cl)CC2)c1.
What is the InChIKey of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is XFTXAPDURARZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-38-22-11-7-10-21(18-22)29(37)35-16-14-34(15-17-35)27-23-19-31-36(25-13-6-5-12-24(25)30)28(23)33-26(32-27)20-8-3-2-4-9-20/h5-7,10-13,18-20H,2-4,8-9,14-17H2,1H3.
What are the key properties of [4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 531.06 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42672705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).