2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C79H86F6N16O6 — CID 159115832

About 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 159115832) has the molecular formula C79H86F6N16O6 and a molecular weight of 1469.65 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 159115832
• Molecular Formula: C79H86F6N16O6
• Molecular Weight: 1469.65 g/mol
• Exact Mass: 1468.68
• IUPAC Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C42H47F3N8O4.C37H39F3N8O2/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4;1-3-13-47-14-16-48(17-15-47)23-27-9-10-28(20-30(27)37(38,39)40)44-33(49)19-25-6-4-5-24(18-25)7-8-26-22-43-36(41)45-34(26)32-21-29-31(46(32)2)11-12-42-35(29)50/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49);4-6,9-10,18,20-22H,3,11-17,19,23H2,1-2H3,(H,42,50)(H,44,49)(H2,41,43,45)
• InChIKey: KFBMHOYWXPOLMF-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 260.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.65
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 159115832) is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is KFBMHOYWXPOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N8O4.C37H39F3N8O2/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4;1-3-13-47-14-16-48(17-15-47)23-27-9-10-28(20-30(27)37(38,39)40)44-33(49)19-25-6-4-5-24(18-25)7-8-26-22-43-36(41)45-34(26)32-21-29-31(46(32)2)11-12-42-35(29)50/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49);4-6,9-10,18,20-22H,3,11-17,19,23H2,1-2H3,(H,42,50)(H,44,49)(H2,41,43,45).

What are the key properties of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 1469.65 g/mol, XLogP of 10.60, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 159115832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).