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

C36H37F3N8O2 — CID 75201424

IUPAC3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H37F3N8O2/c1-4-46-13-15-47(16-14-46)21-26-9-10-27(18-29(26)36(37,38)39)43-33(48)24-6-5-22(2)23(17-24)7-8-25-20-42-35(40)44-32(25)31-19-28-30(45(31)3)11-12-41-34(28)49/h5-6,9-10,17-20H,4,11-16,21H2,1-3H3,(H,41,49)(H,43,48)(H2,40,42,44)
InChIKeyMSTHEXCYRRIWIH-UHFFFAOYSA-N
MW670.74 g/mol
LogP4.47
Rot. Bonds6

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

3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 75201424) has the molecular formula C36H37F3N8O2 and a molecular weight of 670.74 g/mol. Its IUPAC name is 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID75201424
Molecular FormulaC36H37F3N8O2
Molecular Weight670.74 g/mol
Exact Mass670.30
IUPAC Name3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H37F3N8O2/c1-4-46-13-15-47(16-14-46)21-26-9-10-27(18-29(26)36(37,38)39)43-33(48)24-6-5-22(2)23(17-24)7-8-25-20-42-35(40)44-32(25)31-19-28-30(45(31)3)11-12-41-34(28)49/h5-6,9-10,17-20H,4,11-16,21H2,1-3H3,(H,41,49)(H,43,48)(H2,40,42,44)
InChIKeyMSTHEXCYRRIWIH-UHFFFAOYSA-N
XLogP4.47
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.74
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 75201424) is 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is MSTHEXCYRRIWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O2/c1-4-46-13-15-47(16-14-46)21-26-9-10-27(18-29(26)36(37,38)39)43-33(48)24-6-5-22(2)23(17-24)7-8-25-20-42-35(40)44-32(25)31-19-28-30(45(31)3)11-12-41-34(28)49/h5-6,9-10,17-20H,4,11-16,21H2,1-3H3,(H,41,49)(H,43,48)(H2,40,42,44).
What are the key properties of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 670.74 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 75201424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).