1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C30H36N8O — CID 162719607

IUPAC1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3CNC3)CC2)CC1
InChIInChI=1S/C30H36N8O/c31-29-27-28(21-6-12-26(13-7-21)39-25-4-2-1-3-5-25)35-38(30(27)34-20-33-29)23-10-8-22(9-11-23)36-14-16-37(17-15-36)24-18-32-19-24/h1-7,12-13,20,22-24,32H,8-11,14-19H2,(H2,31,33,34)
InChIKeyKDCKDWPMAFMDMH-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162719607) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162719607
Molecular FormulaC30H36N8O
Molecular Weight524.67 g/mol
Exact Mass524.30
IUPAC Name1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3CNC3)CC2)CC1
InChIInChI=1S/C30H36N8O/c31-29-27-28(21-6-12-26(13-7-21)39-25-4-2-1-3-5-25)35-38(30(27)34-20-33-29)23-10-8-22(9-11-23)36-14-16-37(17-15-36)24-18-32-19-24/h1-7,12-13,20,22-24,32H,8-11,14-19H2,(H2,31,33,34)
InChIKeyKDCKDWPMAFMDMH-UHFFFAOYSA-N
XLogP3.94
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719641
1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345432
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-[(3S)-1-[1-(azetidin-3-yl)piperidin-4-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155358045
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
1-[(3S,4R)-1-[1-(azetidin-3-yl)azetidin-3-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345305
1-[1-[1-(azetidin-3-yl)azetidin-3-yl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 162434055
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345433

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 162719607) is 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3CNC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KDCKDWPMAFMDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c31-29-27-28(21-6-12-26(13-7-21)39-25-4-2-1-3-5-25)35-38(30(27)34-20-33-29)23-10-8-22(9-11-23)36-14-16-37(17-15-36)24-18-32-19-24/h1-7,12-13,20,22-24,32H,8-11,14-19H2,(H2,31,33,34).
What are the key properties of 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 524.67 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162719607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).