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

C29H33N7O — CID 162719641

IUPAC1-[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
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CC3CNCC3C2)CC1
InChIInChI=1S/C29H33N7O/c30-28-26-27(19-6-12-25(13-7-19)37-24-4-2-1-3-5-24)34-36(29(26)33-18-32-28)23-10-8-22(9-11-23)35-16-20-14-31-15-21(20)17-35/h1-7,12-13,18,20-23,31H,8-11,14-17H2,(H2,30,32,33)
InChIKeyVWGVHGLHOFVIQL-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.50
Rot. Bonds5

About 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

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 (PubChem CID 162719641) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162719641
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name1-[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
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CC3CNCC3C2)CC1
InChIInChI=1S/C29H33N7O/c30-28-26-27(19-6-12-25(13-7-19)37-24-4-2-1-3-5-24)34-36(29(26)33-18-32-28)23-10-8-22(9-11-23)35-16-20-14-31-15-21(20)17-35/h1-7,12-13,18,20-23,31H,8-11,14-17H2,(H2,30,32,33)
InChIKeyVWGVHGLHOFVIQL-UHFFFAOYSA-N
XLogP4.50
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
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
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
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-[(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
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-[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
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345433
4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155357665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CC3CNCC3C2)CC1.
What is the InChIKey of 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?
The InChIKey is VWGVHGLHOFVIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c30-28-26-27(19-6-12-25(13-7-19)37-24-4-2-1-3-5-24)34-36(29(26)33-18-32-28)23-10-8-22(9-11-23)35-16-20-14-31-15-21(20)17-35/h1-7,12-13,18,20-23,31H,8-11,14-17H2,(H2,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 495.63 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162719641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).