6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C27H29F2N7 — CID 42668524

IUPAC6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccccc3F)nc(N3CCN(C4CCCCC4)CC3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C27H29F2N7/c28-18-7-6-10-20(17-18)36-25(30)23-24(21-11-4-5-12-22(21)29)31-27(32-26(23)33-36)35-15-13-34(14-16-35)19-8-2-1-3-9-19/h4-7,10-12,17,19H,1-3,8-9,13-16,30H2
InChIKeyPRHYMQMQDJGEPX-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.80
Rot. Bonds4

About 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668524) has the molecular formula C27H29F2N7 and a molecular weight of 489.57 g/mol. Its IUPAC name is 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668524
Molecular FormulaC27H29F2N7
Molecular Weight489.57 g/mol
Exact Mass489.25
IUPAC Name6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccccc3F)nc(N3CCN(C4CCCCC4)CC3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C27H29F2N7/c28-18-7-6-10-20(17-18)36-25(30)23-24(21-11-4-5-12-22(21)29)31-27(32-26(23)33-36)35-15-13-34(14-16-35)19-8-2-1-3-9-19/h4-7,10-12,17,19H,1-3,8-9,13-16,30H2
InChIKeyPRHYMQMQDJGEPX-UHFFFAOYSA-N
XLogP4.80
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668524) is 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccccc3F)nc(N3CCN(C4CCCCC4)CC3)nc2nn1-c1cccc(F)c1.
What is the InChIKey of 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is PRHYMQMQDJGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7/c28-18-7-6-10-20(17-18)36-25(30)23-24(21-11-4-5-12-22(21)29)31-27(32-26(23)33-36)35-15-13-34(14-16-35)19-8-2-1-3-9-19/h4-7,10-12,17,19H,1-3,8-9,13-16,30H2.
What are the key properties of 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 489.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).