1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

C35H36F3N9O2 — CID 75201478

IUPAC1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H36F3N9O2/c1-3-46-11-13-47(14-12-46)21-23-15-25(35(36,37)38)18-27(17-23)43-34(49)42-26-6-4-5-22(16-26)7-8-24-20-41-33(39)44-31(24)30-19-28-29(45(30)2)9-10-40-32(28)48/h4-6,15-20H,3,9-14,21H2,1-2H3,(H,40,48)(H2,39,41,44)(H2,42,43,49)
InChIKeyRJSXLZVEQHLQLW-UHFFFAOYSA-N
MW671.73 g/mol
LogP4.55
Rot. Bonds6

About 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 75201478) has the molecular formula C35H36F3N9O2 and a molecular weight of 671.73 g/mol. Its IUPAC name is 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
PubChem CID75201478
Molecular FormulaC35H36F3N9O2
Molecular Weight671.73 g/mol
Exact Mass671.29
IUPAC Name1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H36F3N9O2/c1-3-46-11-13-47(14-12-46)21-23-15-25(35(36,37)38)18-27(17-23)43-34(49)42-26-6-4-5-22(16-26)7-8-24-20-41-33(39)44-31(24)30-19-28-29(45(30)2)9-10-40-32(28)48/h4-6,15-20H,3,9-14,21H2,1-2H3,(H,40,48)(H2,39,41,44)(H2,42,43,49)
InChIKeyRJSXLZVEQHLQLW-UHFFFAOYSA-N
XLogP4.55
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.73
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (CID 75201478) is 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is CCN1CCN(Cc2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is RJSXLZVEQHLQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O2/c1-3-46-11-13-47(14-12-46)21-23-15-25(35(36,37)38)18-27(17-23)43-34(49)42-26-6-4-5-22(16-26)7-8-24-20-41-33(39)44-31(24)30-19-28-29(45(30)2)9-10-40-32(28)48/h4-6,15-20H,3,9-14,21H2,1-2H3,(H,40,48)(H2,39,41,44)(H2,42,43,49).
What are the key properties of 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 671.73 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 75201478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).