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

C35H36F3N9O2 — CID 75201681

IUPAC2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cncc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H36F3N9O2/c1-3-46-10-12-47(13-11-46)21-25-6-7-26(16-28(25)35(36,37)38)43-31(48)15-23-14-22(18-40-19-23)4-5-24-20-42-34(39)44-32(24)30-17-27-29(45(30)2)8-9-41-33(27)49/h6-7,14,16-20H,3,8-13,15,21H2,1-2H3,(H,41,49)(H,43,48)(H2,39,42,44)
InChIKeyZGXAQVTWUUVLLA-UHFFFAOYSA-N
MW671.73 g/mol
LogP3.48
Rot. Bonds7

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

2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 75201681) has the molecular formula C35H36F3N9O2 and a molecular weight of 671.73 g/mol. Its IUPAC name is 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID75201681
Molecular FormulaC35H36F3N9O2
Molecular Weight671.73 g/mol
Exact Mass671.29
IUPAC Name2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cncc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H36F3N9O2/c1-3-46-10-12-47(13-11-46)21-25-6-7-26(16-28(25)35(36,37)38)43-31(48)15-23-14-22(18-40-19-23)4-5-24-20-42-34(39)44-32(24)30-17-27-29(45(30)2)8-9-41-33(27)49/h6-7,14,16-20H,3,8-13,15,21H2,1-2H3,(H,41,49)(H,43,48)(H2,39,42,44)
InChIKeyZGXAQVTWUUVLLA-UHFFFAOYSA-N
XLogP3.48
TPSA134.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.73
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 75201681) is 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CCN1CCN(Cc2ccc(NC(=O)Cc3cncc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZGXAQVTWUUVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O2/c1-3-46-10-12-47(13-11-46)21-25-6-7-26(16-28(25)35(36,37)38)43-31(48)15-23-14-22(18-40-19-23)4-5-24-20-42-34(39)44-32(24)30-17-27-29(45(30)2)8-9-41-33(27)49/h6-7,14,16-20H,3,8-13,15,21H2,1-2H3,(H,41,49)(H,43,48)(H2,39,42,44).
What are the key properties of 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 671.73 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 75201681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).