2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol

C23H21Cl2N5O — CID 11305557

IUPAC2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H21Cl2N5O/c24-15-11-9-14(10-12-15)22-20-21(29-30(22)18-7-3-1-5-16(18)25)23(27-13-26-20)28-17-6-2-4-8-19(17)31/h1,3,5,7,9-13,17,19,31H,2,4,6,8H2,(H,26,27,28)
InChIKeyZYKWMYZMEAXWGV-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.50
Rot. Bonds4

About 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol

2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol (PubChem CID 11305557) has the molecular formula C23H21Cl2N5O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol
PubChem CID11305557
Molecular FormulaC23H21Cl2N5O
Molecular Weight454.36 g/mol
Exact Mass453.11
IUPAC Name2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H21Cl2N5O/c24-15-11-9-14(10-12-15)22-20-21(29-30(22)18-7-3-1-5-16(18)25)23(27-13-26-20)28-17-6-2-4-8-19(17)31/h1,3,5,7,9-13,17,19,31H,2,4,6,8H2,(H,26,27,28)
InChIKeyZYKWMYZMEAXWGV-UHFFFAOYSA-N
XLogP5.50
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol (CID 11305557) is 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol?
The InChIKey is ZYKWMYZMEAXWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O/c24-15-11-9-14(10-12-15)22-20-21(29-30(22)18-7-3-1-5-16(18)25)23(27-13-26-20)28-17-6-2-4-8-19(17)31/h1,3,5,7,9-13,17,19,31H,2,4,6,8H2,(H,26,27,28).
What are the key properties of 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol?
2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol has a molecular weight of 454.36 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 11305557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).