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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide

C35H37F3N8O2 — CID 139437156

IUPAC2-[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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCNCCNCc1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1C(F)(F)F
InChIInChI=1S/C35H37F3N8O2/c1-3-12-40-14-15-41-20-24-9-10-26(18-28(24)35(36,37)38)44-31(47)17-23-6-4-5-22(16-23)7-8-25-21-43-34(39)45-32(25)30-19-27-29(46(30)2)11-13-42-33(27)48/h4-6,9-10,16,18-19,21,40-41H,3,11-15,17,20H2,1-2H3,(H,42,48)(H,44,47)(H2,39,43,45)
InChIKeyPHTAWITYZZHPKN-UHFFFAOYSA-N
MW658.73 g/mol
LogP4.04
Rot. Bonds11

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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide

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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 139437156) has the molecular formula C35H37F3N8O2 and a molecular weight of 658.73 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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID139437156
Molecular FormulaC35H37F3N8O2
Molecular Weight658.73 g/mol
Exact Mass658.30
IUPAC Name2-[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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCNCCNCc1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1C(F)(F)F
InChIInChI=1S/C35H37F3N8O2/c1-3-12-40-14-15-41-20-24-9-10-26(18-28(24)35(36,37)38)44-31(47)17-23-6-4-5-22(16-23)7-8-25-21-43-34(39)45-32(25)30-19-27-29(46(30)2)11-13-42-33(27)48/h4-6,9-10,16,18-19,21,40-41H,3,11-15,17,20H2,1-2H3,(H,42,48)(H,44,47)(H2,39,43,45)
InChIKeyPHTAWITYZZHPKN-UHFFFAOYSA-N
XLogP4.04
TPSA138.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.73
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide with MolForge

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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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide?
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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 139437156) 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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide.
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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide?
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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide is CCCNCCNCc1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1C(F)(F)F.
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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PHTAWITYZZHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O2/c1-3-12-40-14-15-41-20-24-9-10-26(18-28(24)35(36,37)38)44-31(47)17-23-6-4-5-22(16-23)7-8-25-21-43-34(39)45-32(25)30-19-27-29(46(30)2)11-13-42-33(27)48/h4-6,9-10,16,18-19,21,40-41H,3,11-15,17,20H2,1-2H3,(H,42,48)(H,44,47)(H2,39,43,45).
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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide?
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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 658.73 g/mol, XLogP of 4.04, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[2-(propylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139437156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).