5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine

C34H36F6N8O — CID 149134115

About 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine (PubChem CID 149134115) has the molecular formula C34H36F6N8O and a molecular weight of 686.71 g/mol. Its IUPAC name is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

• Compound Name: 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine
• PubChem CID: 149134115
• Molecular Formula: C34H36F6N8O
• Molecular Weight: 686.71 g/mol
• Exact Mass: 686.29
• IUPAC Name: 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine
• SMILES: CCn1ncc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)c(N(CC3=CC3)CC3CC3)nc21
• InChI: InChI=1S/C34H36F6N8O/c1-2-48-31-25(15-43-48)13-26(30(44-31)46(18-22-3-4-22)19-23-5-6-23)21-47(32-41-16-29(17-42-32)45-7-9-49-10-8-45)20-24-11-27(33(35,36)37)14-28(12-24)34(38,39)40/h3,11-17,23H,2,4-10,18-21H2,1H3
• InChIKey: RDSOXFLQSVOOBA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.71
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine?

The IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine (CID 149134115) is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine.

What is the SMILES notation for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine?

The canonical SMILES for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine is CCn1ncc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)c(N(CC3=CC3)CC3CC3)nc21.

What is the InChIKey of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine?

The InChIKey is RDSOXFLQSVOOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N8O/c1-2-48-31-25(15-43-48)13-26(30(44-31)46(18-22-3-4-22)19-23-5-6-23)21-47(32-41-16-29(17-42-32)45-7-9-49-10-8-45)20-24-11-27(33(35,36)37)14-28(12-24)34(38,39)40/h3,11-17,23H,2,4-10,18-21H2,1H3.

What are the key properties of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine?

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 686.71 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 149134115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).