1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one

C71H78F12N16O2 — CID 126693138

About 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one

1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one (PubChem CID 126693138) has the molecular formula C71H78F12N16O2 and a molecular weight of 1415.49 g/mol. Its IUPAC name is 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one
• PubChem CID: 126693138
• Molecular Formula: C71H78F12N16O2
• Molecular Weight: 1415.49 g/mol
• Exact Mass: 1414.63
• IUPAC Name: 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one
• SMILES: Cc1nn(C)c2nc(N(CC3CC3)CC3CC3C3CCN(c4cnc(N(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)Cc5cc6c(C)nn(C(C)(C)C)c6nc5N(CC5CC5)CC5CC5)nc4)C3=O)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)cc12
• InChI: InChI=1S/C71H78F12N16O2/c1-40-57-24-48(38-96(65-84-28-54(29-85-65)93-15-17-101-18-16-93)35-45-19-50(68(72,73)74)26-51(20-45)69(75,76)77)60(88-62(57)92(6)90-40)95(34-44-11-12-44)37-47-23-59(47)56-13-14-98(64(56)100)55-30-86-66(87-31-55)97(36-46-21-52(70(78,79)80)27-53(22-46)71(81,82)83)39-49-25-58-41(2)91-99(67(3,4)5)63(58)89-61(49)94(32-42-7-8-42)33-43-9-10-43/h19-22,24-31,42-44,47,56,59H,7-18,23,32-39H2,1-6H3
• InChIKey: RVWHIKZMBIORAX-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 158.72 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.49
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one (CID 126693138) is 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one is Cc1nn(C)c2nc(N(CC3CC3)CC3CC3C3CCN(c4cnc(N(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)Cc5cc6c(C)nn(C(C)(C)C)c6nc5N(CC5CC5)CC5CC5)nc4)C3=O)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)cc12.

What is the InChIKey of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one?

The InChIKey is RVWHIKZMBIORAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78F12N16O2/c1-40-57-24-48(38-96(65-84-28-54(29-85-65)93-15-17-101-18-16-93)35-45-19-50(68(72,73)74)26-51(20-45)69(75,76)77)60(88-62(57)92(6)90-40)95(34-44-11-12-44)37-47-23-59(47)56-13-14-98(64(56)100)55-30-86-66(87-31-55)97(36-46-21-52(70(78,79)80)27-53(22-46)71(81,82)83)39-49-25-58-41(2)91-99(67(3,4)5)63(58)89-61(49)94(32-42-7-8-42)33-43-9-10-43/h19-22,24-31,42-44,47,56,59H,7-18,23,32-39H2,1-6H3.

What are the key properties of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one?

1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one has a molecular weight of 1415.49 g/mol, XLogP of 14.52, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-[2-[[[5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-(cyclopropylmethyl)amino]methyl]cyclopropyl]pyrrolidin-2-one is sourced from PubChem (CID 126693138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).