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

C28H28Cl2N6O — CID 42672695

IUPAC(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2nc(C3CCCCC3)nc3c2cnn3-c2ccccc2Cl)CC1
InChIInChI=1S/C28H28Cl2N6O/c29-22-11-5-4-10-20(22)28(37)35-16-14-34(15-17-35)26-21-18-31-36(24-13-7-6-12-23(24)30)27(21)33-25(32-26)19-8-2-1-3-9-19/h4-7,10-13,18-19H,1-3,8-9,14-17H2
InChIKeyQCNROQPRMKUMHT-UHFFFAOYSA-N
MW535.48 g/mol
LogP6.13
Rot. Bonds4

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

(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42672695) has the molecular formula C28H28Cl2N6O and a molecular weight of 535.48 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42672695
Molecular FormulaC28H28Cl2N6O
Molecular Weight535.48 g/mol
Exact Mass534.17
IUPAC Name(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2nc(C3CCCCC3)nc3c2cnn3-c2ccccc2Cl)CC1
InChIInChI=1S/C28H28Cl2N6O/c29-22-11-5-4-10-20(22)28(37)35-16-14-34(15-17-35)26-21-18-31-36(24-13-7-6-12-23(24)30)27(21)33-25(32-26)19-8-2-1-3-9-19/h4-7,10-13,18-19H,1-3,8-9,14-17H2
InChIKeyQCNROQPRMKUMHT-UHFFFAOYSA-N
XLogP6.13
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
1-(2-chlorophenyl)-6-cyclohexyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 42672634
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42672705
[4-[1-(2-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671993
[4-(6-cyclohexyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 42674111
4-[4-(benzenesulfonyl)piperazin-1-yl]-1-(2-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidine
CID 42672036
(2-chlorophenyl)-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 83282746
[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-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42672695) is (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccccc1Cl)N1CCN(c2nc(C3CCCCC3)nc3c2cnn3-c2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is QCNROQPRMKUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O/c29-22-11-5-4-10-20(22)28(37)35-16-14-34(15-17-35)26-21-18-31-36(24-13-7-6-12-23(24)30)27(21)33-25(32-26)19-8-2-1-3-9-19/h4-7,10-13,18-19H,1-3,8-9,14-17H2.
What are the key properties of (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 535.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42672695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).