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

C29H31F3N8O — CID 162434055

IUPAC1-[1-[1-(azetidin-3-yl)azetidin-3-yl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)nn2C1CCN(C2CN(C3CNC3)C2)CC1
InChIInChI=1S/C29H31F3N8O/c30-29(31,32)19-3-7-24(8-4-19)41-23-5-1-18(2-6-23)26-25-27(33)35-17-36-28(25)40(37-26)20-9-11-38(12-10-20)22-15-39(16-22)21-13-34-14-21/h1-8,17,20-22,34H,9-16H2,(H2,33,35,36)
InChIKeySCZGFKBSLITUGV-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 162434055) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[1-(azetidin-3-yl)azetidin-3-yl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162434055
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name1-[1-[1-(azetidin-3-yl)azetidin-3-yl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)nn2C1CCN(C2CN(C3CNC3)C2)CC1
InChIInChI=1S/C29H31F3N8O/c30-29(31,32)19-3-7-24(8-4-19)41-23-5-1-18(2-6-23)26-25-27(33)35-17-36-28(25)40(37-26)20-9-11-38(12-10-20)22-15-39(16-22)21-13-34-14-21/h1-8,17,20-22,34H,9-16H2,(H2,33,35,36)
InChIKeySCZGFKBSLITUGV-UHFFFAOYSA-N
XLogP4.18
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
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-[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
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
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
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
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
3-[4-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166940800
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1c(-c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)nn2C1CCN(C2CN(C3CNC3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is SCZGFKBSLITUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c30-29(31,32)19-3-7-24(8-4-19)41-23-5-1-18(2-6-23)26-25-27(33)35-17-36-28(25)40(37-26)20-9-11-38(12-10-20)22-15-39(16-22)21-13-34-14-21/h1-8,17,20-22,34H,9-16H2,(H2,33,35,36).
What are the key properties of 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?
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 has a molecular weight of 564.62 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162434055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).