2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide

C36H42F6N8O — CID 71539627

About 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 71539627) has the molecular formula C36H42F6N8O and a molecular weight of 716.78 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide
• PubChem CID: 71539627
• Molecular Formula: C36H42F6N8O
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.34
• IUPAC Name: 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide
• SMILES: Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C(=O)N(C)C)cn3)cc12
• InChI: InChI=1S/C36H42F6N8O/c1-21-29-13-25(30(45-31(29)50(46-21)34(2,3)4)48(17-22-7-8-22)18-23-9-10-23)20-49(33-43-15-26(16-44-33)32(51)47(5)6)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42/h11-16,22-23H,7-10,17-20H2,1-6H3
• InChIKey: LYUMYOAKLBWISE-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?

The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide (CID 71539627) is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide is Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C(=O)N(C)C)cn3)cc12.

What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?

The InChIKey is LYUMYOAKLBWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F6N8O/c1-21-29-13-25(30(45-31(29)50(46-21)34(2,3)4)48(17-22-7-8-22)18-23-9-10-23)20-49(33-43-15-26(16-44-33)32(51)47(5)6)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42/h11-16,22-23H,7-10,17-20H2,1-6H3.

What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 716.78 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 71539627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).