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

C34H41F3N8O — CID 90145760

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

N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 90145760) has the molecular formula C34H41F3N8O and a molecular weight of 634.75 g/mol. Its IUPAC name is N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

• Compound Name: N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine
• PubChem CID: 90145760
• Molecular Formula: C34H41F3N8O
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.34
• IUPAC Name: N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine
• SMILES: CCn1ncc2cc(CN(Cc3cc(C)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)c(N(CC3CC3)CC3CC3)nc21
• InChI: InChI=1S/C34H41F3N8O/c1-3-45-32-27(16-40-45)15-28(31(41-32)43(19-24-4-5-24)20-25-6-7-25)22-44(21-26-12-23(2)13-29(14-26)34(35,36)37)33-38-17-30(18-39-33)42-8-10-46-11-9-42/h12-18,24-25H,3-11,19-22H2,1-2H3
• InChIKey: LKGOLNXLUSJJNF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 75.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine (CID 90145760) is N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine.

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

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

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

The InChIKey is LKGOLNXLUSJJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O/c1-3-45-32-27(16-40-45)15-28(31(41-32)43(19-24-4-5-24)20-25-6-7-25)22-44(21-26-12-23(2)13-29(14-26)34(35,36)37)33-38-17-30(18-39-33)42-8-10-46-11-9-42/h12-18,24-25H,3-11,19-22H2,1-2H3.

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

N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 634.75 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(cyclopropylmethyl)-1-ethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 90145760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).