2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine

C32H30ClFN6 — CID 157352088

About 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine

2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine (PubChem CID 157352088) has the molecular formula C32H30ClFN6 and a molecular weight of 553.09 g/mol. Its IUPAC name is 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine
• PubChem CID: 157352088
• Molecular Formula: C32H30ClFN6
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.22
• IUPAC Name: 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N(c2ccccc2)c2ccccc2)c1F
• InChI: InChI=1S/C32H30ClFN6/c1-19-20-12-14-21(15-13-20)25(19)17-27-28(34)32(40(23-8-4-2-5-9-23)24-10-6-3-7-11-24)37-31(36-27)29-26-16-22(33)18-35-30(26)39-38-29/h2-11,16,18-21,25H,12-15,17H2,1H3,(H,35,38,39)
• InChIKey: VKRVCBXEJQZQPO-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine?

The IUPAC name of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine (CID 157352088) is 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine.

What is the SMILES notation for 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine?

The canonical SMILES for 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine is CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N(c2ccccc2)c2ccccc2)c1F.

What is the InChIKey of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine?

The InChIKey is VKRVCBXEJQZQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN6/c1-19-20-12-14-21(15-13-20)25(19)17-27-28(34)32(40(23-8-4-2-5-9-23)24-10-6-3-7-11-24)37-31(36-27)29-26-16-22(33)18-35-30(26)39-38-29/h2-11,16,18-21,25H,12-15,17H2,1H3,(H,35,38,39).

What are the key properties of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine?

2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine has a molecular weight of 553.09 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine is sourced from PubChem (CID 157352088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).