5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate

C96H118Cl3F3N26O13 — CID 159126782

About 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate

5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 159126782) has the molecular formula C96H118Cl3F3N26O13 and a molecular weight of 2007.52 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate
• PubChem CID: 159126782
• Molecular Formula: C96H118Cl3F3N26O13
• Molecular Weight: 2007.52 g/mol
• Exact Mass: 2004.84
• IUPAC Name: 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCC(O)CN4CCN(C(=O)OC(C)(C)C)CC4)c3C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCN(C(=O)OC(C)(C)C)CC4)c3C)c3c(Cl)nc(N)nc32)c1C.Cc1[nH]c(/C=C2\C(=O)N(Cc3cc(C(F)(F)F)ccn3)c3nc(N)nc(Cl)c32)c(C)c1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C35H46ClN9O6.C34H44ClN9O5.C27H28ClF3N8O2/c1-18-14-38-25(20(3)28(18)50-8)17-45-30-27(29(36)41-33(37)42-30)23(32(45)48)13-24-19(2)26(21(4)40-24)31(47)39-15-22(46)16-43-9-11-44(12-10-43)34(49)51-35(5,6)7;1-18-16-38-24(20(3)27(18)48-8)17-44-29-26(28(35)40-32(36)41-29)22(31(44)46)15-23-19(2)25(21(4)39-23)30(45)37-9-10-42-11-13-43(14-12-42)33(47)49-34(5,6)7;1-14-19(35-15(2)20(14)24(40)34-7-10-38-8-3-4-9-38)12-18-21-22(28)36-26(32)37-23(21)39(25(18)41)13-17-11-16(5-6-33-17)27(29,30)31/h13-14,22,40,46H,9-12,15-17H2,1-8H3,(H,39,47)(H2,37,41,42);15-16,39H,9-14,17H2,1-8H3,(H,37,45)(H2,36,40,41);5-6,11-12,35H,3-4,7-10,13H2,1-2H3,(H,34,40)(H2,32,36,37)/b23-13-;22-15-;18-12-
• InChIKey: KGJMKHJVRULPDR-BFASLJFTSA-N
• XLogP: 11.44
• TPSA: 497.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.52
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate?

The IUPAC name of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate (CID 159126782) is 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate.

What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate?

The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate is COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCC(O)CN4CCN(C(=O)OC(C)(C)C)CC4)c3C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(C)c(C(=O)NCCN4CCN(C(=O)OC(C)(C)C)CC4)c3C)c3c(Cl)nc(N)nc32)c1C.Cc1[nH]c(/C=C2\C(=O)N(Cc3cc(C(F)(F)F)ccn3)c3nc(N)nc(Cl)c32)c(C)c1C(=O)NCCN1CCCC1.

What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate?

The InChIKey is KGJMKHJVRULPDR-BFASLJFTSA-N. The full InChI is InChI=1S/C35H46ClN9O6.C34H44ClN9O5.C27H28ClF3N8O2/c1-18-14-38-25(20(3)28(18)50-8)17-45-30-27(29(36)41-33(37)42-30)23(32(45)48)13-24-19(2)26(21(4)40-24)31(47)39-15-22(46)16-43-9-11-44(12-10-43)34(49)51-35(5,6)7;1-18-16-38-24(20(3)27(18)48-8)17-44-29-26(28(35)40-32(36)41-29)22(31(44)46)15-23-19(2)25(21(4)39-23)30(45)37-9-10-42-11-13-43(14-12-42)33(47)49-34(5,6)7;1-14-19(35-15(2)20(14)24(40)34-7-10-38-8-3-4-9-38)12-18-21-22(28)36-26(32)37-23(21)39(25(18)41)13-17-11-16(5-6-33-17)27(29,30)31/h13-14,22,40,46H,9-12,15-17H2,1-8H3,(H,39,47)(H2,37,41,42);15-16,39H,9-14,17H2,1-8H3,(H,37,45)(H2,36,40,41);5-6,11-12,35H,3-4,7-10,13H2,1-2H3,(H,34,40)(H2,32,36,37)/b23-13-;22-15-;18-12-.

What are the key properties of 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate?

5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 2007.52 g/mol, XLogP of 11.44, 24 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-4-chloro-6-oxo-7-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;tert-butyl 4-[2-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 159126782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).