4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C36H37F3N8O2 — CID 118451845

IUPAC4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c(-c2cc3c(n2C)CCNC3=O)n1
InChIInChI=1S/C36H37F3N8O2/c1-22-5-6-24(33(48)43-27-10-9-26(29(18-27)36(37,38)39)21-47-15-13-45(3)14-16-47)17-23(22)7-8-25-20-42-35(40-2)44-32(25)31-19-28-30(46(31)4)11-12-41-34(28)49/h5-6,9-10,17-20H,11-16,21H2,1-4H3,(H,41,49)(H,43,48)(H,40,42,44)
InChIKeyODNLXNSUWIYIRA-UHFFFAOYSA-N
MW670.74 g/mol
LogP4.54
Rot. Bonds6

About 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118451845) has the molecular formula C36H37F3N8O2 and a molecular weight of 670.74 g/mol. Its IUPAC name is 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID118451845
Molecular FormulaC36H37F3N8O2
Molecular Weight670.74 g/mol
Exact Mass670.30
IUPAC Name4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c(-c2cc3c(n2C)CCNC3=O)n1
InChIInChI=1S/C36H37F3N8O2/c1-22-5-6-24(33(48)43-27-10-9-26(29(18-27)36(37,38)39)21-47-15-13-45(3)14-16-47)17-23(22)7-8-25-20-42-35(40-2)44-32(25)31-19-28-30(46(31)4)11-12-41-34(28)49/h5-6,9-10,17-20H,11-16,21H2,1-4H3,(H,41,49)(H,43,48)(H,40,42,44)
InChIKeyODNLXNSUWIYIRA-UHFFFAOYSA-N
XLogP4.54
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.74
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 118451845) is 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c(-c2cc3c(n2C)CCNC3=O)n1.
What is the InChIKey of 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ODNLXNSUWIYIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O2/c1-22-5-6-24(33(48)43-27-10-9-26(29(18-27)36(37,38)39)21-47-15-13-45(3)14-16-47)17-23(22)7-8-25-20-42-35(40-2)44-32(25)31-19-28-30(46(31)4)11-12-41-34(28)49/h5-6,9-10,17-20H,11-16,21H2,1-4H3,(H,41,49)(H,43,48)(H,40,42,44).
What are the key properties of 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 670.74 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118451845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).