5-[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]thiophene-2-carboxamide

C33H33F3N8O2S — CID 75201425

IUPAC5-[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]thiophene-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H33F3N8O2S/c1-3-43-12-14-44(15-13-43)19-21-4-6-22(16-25(21)33(34,35)36)40-31(46)28-9-8-23(47-28)7-5-20-18-39-32(37)41-29(20)27-17-24-26(42(27)2)10-11-38-30(24)45/h4,6,8-9,16-18H,3,10-15,19H2,1-2H3,(H,38,45)(H,40,46)(H2,37,39,41)
InChIKeyDHYGGFVSICTOGC-UHFFFAOYSA-N
MW662.74 g/mol
LogP4.22
Rot. Bonds6

About 5-[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]thiophene-2-carboxamide

5-[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]thiophene-2-carboxamide (PubChem CID 75201425) has the molecular formula C33H33F3N8O2S and a molecular weight of 662.74 g/mol. Its IUPAC name is 5-[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]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[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]thiophene-2-carboxamide
PubChem CID75201425
Molecular FormulaC33H33F3N8O2S
Molecular Weight662.74 g/mol
Exact Mass662.24
IUPAC Name5-[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]thiophene-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H33F3N8O2S/c1-3-43-12-14-44(15-13-43)19-21-4-6-22(16-25(21)33(34,35)36)40-31(46)28-9-8-23(47-28)7-5-20-18-39-32(37)41-29(20)27-17-24-26(42(27)2)10-11-38-30(24)45/h4,6,8-9,16-18H,3,10-15,19H2,1-2H3,(H,38,45)(H,40,46)(H2,37,39,41)
InChIKeyDHYGGFVSICTOGC-UHFFFAOYSA-N
XLogP4.22
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.74
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[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]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]thiophene-2-carboxamide?
The IUPAC name of 5-[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]thiophene-2-carboxamide (CID 75201425) is 5-[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]thiophene-2-carboxamide.
What is the SMILES notation for 5-[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]thiophene-2-carboxamide?
The canonical SMILES for 5-[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]thiophene-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)s3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[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]thiophene-2-carboxamide?
The InChIKey is DHYGGFVSICTOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2S/c1-3-43-12-14-44(15-13-43)19-21-4-6-22(16-25(21)33(34,35)36)40-31(46)28-9-8-23(47-28)7-5-20-18-39-32(37)41-29(20)27-17-24-26(42(27)2)10-11-38-30(24)45/h4,6,8-9,16-18H,3,10-15,19H2,1-2H3,(H,38,45)(H,40,46)(H2,37,39,41).
What are the key properties of 5-[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]thiophene-2-carboxamide?
5-[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]thiophene-2-carboxamide has a molecular weight of 662.74 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]thiophene-2-carboxamide is sourced from PubChem (CID 75201425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).