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

C70H78F12N16O2 — CID 126693280

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

2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 126693280) has the molecular formula C70H78F12N16O2 and a molecular weight of 1403.48 g/mol. Its IUPAC name is 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 126693280
• Molecular Formula: C70H78F12N16O2
• Molecular Weight: 1403.48 g/mol
• Exact Mass: 1402.63
• IUPAC Name: 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-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)CC4CC4CN(CC4CC4)c4nc5c(cc4CN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(C(N)=O)cn4)c(C)nn5C(C)(C)C)cn3)cc12
• InChI: InChI=1S/C70H78F12N16O2/c1-38-55-21-47(58(88-60(55)97(90-38)65(3,4)5)93(29-40-10-11-40)30-41-12-13-41)36-96(33-44-18-53(69(77,78)79)24-54(19-44)70(80,81)82)64-86-27-50(28-87-64)62(100)92(9)34-45-20-46(45)35-94(31-42-14-15-42)59-48(22-56-39(2)91-98(61(56)89-59)66(6,7)8)37-95(63-84-25-49(26-85-63)57(83)99)32-43-16-51(67(71,72)73)23-52(17-43)68(74,75)76/h16-19,21-28,40-42,45-46H,10-15,20,29-37H2,1-9H3,(H2,83,99)
• InChIKey: QBKFTJPMCYDBIY-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 189.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.48
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide (CID 126693280) is 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-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)CC4CC4CN(CC4CC4)c4nc5c(cc4CN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(C(N)=O)cn4)c(C)nn5C(C)(C)C)cn3)cc12.

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

The InChIKey is QBKFTJPMCYDBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78F12N16O2/c1-38-55-21-47(58(88-60(55)97(90-38)65(3,4)5)93(29-40-10-11-40)30-41-12-13-41)36-96(33-44-18-53(69(77,78)79)24-54(19-44)70(80,81)82)64-86-27-50(28-87-64)62(100)92(9)34-45-20-46(45)35-94(31-42-14-15-42)59-48(22-56-39(2)91-98(61(56)89-59)66(6,7)8)37-95(63-84-25-49(26-85-63)57(83)99)32-43-16-51(67(71,72)73)23-52(17-43)68(74,75)76/h16-19,21-28,40-42,45-46H,10-15,20,29-37H2,1-9H3,(H2,83,99).

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

2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 1403.48 g/mol, XLogP of 14.72, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[[[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]-methylamino]methyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 126693280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).