(E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine

C145H172F12N32O3 — CID 161198868

About (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine

(E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine (PubChem CID 161198868) has the molecular formula C145H172F12N32O3 and a molecular weight of 2639.17 g/mol. Its IUPAC name is (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine.

Molecular Properties

• Compound Name: (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine
• PubChem CID: 161198868
• Molecular Formula: C145H172F12N32O3
• Molecular Weight: 2639.17 g/mol
• Exact Mass: 2637.41
• IUPAC Name: (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine
• SMILES: CC(=O)c1cnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccn[nH]3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccon3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)/C=C/N(C)C)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C38H47F3N8O.C36H42F3N9.C36H41F3N8O.C35H42F3N7O/c1-24-14-28(16-31(15-24)38(39,40)41)22-48(36-42-18-30(19-43-36)33(50)12-13-46(6)7)23-29-17-32-25(2)45-49(37(3,4)5)35(32)44-34(29)47(20-26-8-9-26)21-27-10-11-27;1-22-12-26(14-29(13-22)36(37,38)39)20-47(34-40-16-28(17-41-34)31-10-11-42-44-31)21-27-15-30-23(2)45-48(35(3,4)5)33(30)43-32(27)46(18-24-6-7-24)19-25-8-9-25;1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)31-10-11-48-44-31)21-27-15-30-23(2)43-47(35(3,4)5)33(30)42-32(27)45(18-24-6-7-24)19-25-8-9-25;1-21-11-26(13-29(12-21)35(36,37)38)19-44(33-39-15-28(16-40-33)23(3)46)20-27-14-30-22(2)42-45(34(4,5)6)32(30)41-31(27)43(17-24-7-8-24)18-25-9-10-25/h12-19,26-27H,8-11,20-23H2,1-7H3;10-17,24-25H,6-9,18-21H2,1-5H3,(H,42,44);10-17,24-25H,6-9,18-21H2,1-5H3;11-16,24-25H,7-10,17-20H2,1-6H3/b13-12+
• InChIKey: UUSFAXWZOCTBHV-RMUFJAKESA-N
• XLogP: 31.29
• TPSA: 343.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 46
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2639.17
LogP ≤ 5	31.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?

The IUPAC name of (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine (CID 161198868) is (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine.

What is the SMILES notation for (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?

The canonical SMILES for (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine is CC(=O)c1cnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccn[nH]3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccon3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)/C=C/N(C)C)cn2)cc(C(F)(F)F)c1.

What is the InChIKey of (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?

The InChIKey is UUSFAXWZOCTBHV-RMUFJAKESA-N. The full InChI is InChI=1S/C38H47F3N8O.C36H42F3N9.C36H41F3N8O.C35H42F3N7O/c1-24-14-28(16-31(15-24)38(39,40)41)22-48(36-42-18-30(19-43-36)33(50)12-13-46(6)7)23-29-17-32-25(2)45-49(37(3,4)5)35(32)44-34(29)47(20-26-8-9-26)21-27-10-11-27;1-22-12-26(14-29(13-22)36(37,38)39)20-47(34-40-16-28(17-41-34)31-10-11-42-44-31)21-27-15-30-23(2)45-48(35(3,4)5)33(30)43-32(27)46(18-24-6-7-24)19-25-8-9-25;1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)31-10-11-48-44-31)21-27-15-30-23(2)43-47(35(3,4)5)33(30)42-32(27)45(18-24-6-7-24)19-25-8-9-25;1-21-11-26(13-29(12-21)35(36,37)38)19-44(33-39-15-28(16-40-33)23(3)46)20-27-14-30-22(2)42-45(34(4,5)6)32(30)41-31(27)43(17-24-7-8-24)18-25-9-10-25/h12-19,26-27H,8-11,20-23H2,1-7H3;10-17,24-25H,6-9,18-21H2,1-5H3,(H,42,44);10-17,24-25H,6-9,18-21H2,1-5H3;11-16,24-25H,7-10,17-20H2,1-6H3/b13-12+;;;.

What are the key properties of (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?

(E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine has a molecular weight of 2639.17 g/mol, XLogP of 31.29, 46 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-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]-3-(dimethylamino)prop-2-en-1-one;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]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine is sourced from PubChem (CID 161198868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).