2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate

C109H133F9N22O5 — CID 158738681

About 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate (PubChem CID 158738681) has the molecular formula C109H133F9N22O5 and a molecular weight of 2002.39 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
• PubChem CID: 158738681
• Molecular Formula: C109H133F9N22O5
• Molecular Weight: 2002.39 g/mol
• Exact Mass: 2001.07
• IUPAC Name: 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)O)c(C)n2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCCC3=O)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C37H45F3N8O.C37H46F3N7O2.C35H42F3N7O2/c1-23-13-27(15-29(14-23)37(38,39)40)21-46(35-41-17-30(18-42-35)47-12-6-7-32(47)49)22-28-16-31-24(2)44-48(36(3,4)5)34(31)43-33(28)45(19-25-8-9-25)20-26-10-11-26;1-8-49-34(48)31-17-41-35(42-23(31)3)46(20-27-13-22(2)14-29(15-27)37(38,39)40)21-28-16-30-24(4)44-47(36(5,6)7)33(30)43-32(28)45(18-25-9-10-25)19-26-11-12-26;1-20-11-25(13-27(12-20)35(36,37)38)18-44(33-39-15-29(32(46)47)21(2)40-33)19-26-14-28-22(3)42-45(34(4,5)6)31(28)41-30(26)43(16-23-7-8-23)17-24-9-10-24/h13-18,25-26H,6-12,19-22H2,1-5H3;13-17,25-26H,8-12,18-21H2,1-7H3;11-15,23-24H,7-10,16-19H2,1-6H3,(H,46,47)
• InChIKey: ILZTWIOWQVRTNB-UHFFFAOYSA-N
• XLogP: 22.95
• TPSA: 272.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.39
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate?

The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate (CID 158738681) is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate.

What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate?

The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)O)c(C)n2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCCC3=O)cn2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate?

The InChIKey is ILZTWIOWQVRTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N8O.C37H46F3N7O2.C35H42F3N7O2/c1-23-13-27(15-29(14-23)37(38,39)40)21-46(35-41-17-30(18-42-35)47-12-6-7-32(47)49)22-28-16-31-24(2)44-48(36(3,4)5)34(31)43-33(28)45(19-25-8-9-25)20-26-10-11-26;1-8-49-34(48)31-17-41-35(42-23(31)3)46(20-27-13-22(2)14-29(15-27)37(38,39)40)21-28-16-30-24(4)44-47(36(5,6)7)33(30)43-32(28)45(18-25-9-10-25)19-26-11-12-26;1-20-11-25(13-27(12-20)35(36,37)38)18-44(33-39-15-29(32(46)47)21(2)40-33)19-26-14-28-22(3)42-45(34(4,5)6)31(28)41-30(26)43(16-23-7-8-23)17-24-9-10-24/h13-18,25-26H,6-12,19-22H2,1-5H3;13-17,25-26H,8-12,18-21H2,1-7H3;11-15,23-24H,7-10,16-19H2,1-6H3,(H,46,47).

What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate?

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 2002.39 g/mol, XLogP of 22.95, 34 rotatable bonds, 1 hydrogen bond donors, and 25 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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 158738681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).