2-[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]-1,3-thiazole-5-carboxamide

C32H32F3N9O2S — CID 75201426

IUPAC2-[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]-1,3-thiazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N9O2S/c1-3-43-10-12-44(13-11-43)18-20-4-6-21(14-23(20)32(33,34)35)40-30(46)26-17-38-27(47-26)7-5-19-16-39-31(36)41-28(19)25-15-22-24(42(25)2)8-9-37-29(22)45/h4,6,14-17H,3,8-13,18H2,1-2H3,(H,37,45)(H,40,46)(H2,36,39,41)
InChIKeyRYLRZLJGUALQAY-UHFFFAOYSA-N
MW663.73 g/mol
LogP3.62
Rot. Bonds6

About 2-[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]-1,3-thiazole-5-carboxamide

2-[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]-1,3-thiazole-5-carboxamide (PubChem CID 75201426) has the molecular formula C32H32F3N9O2S and a molecular weight of 663.73 g/mol. Its IUPAC name is 2-[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]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[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]-1,3-thiazole-5-carboxamide
PubChem CID75201426
Molecular FormulaC32H32F3N9O2S
Molecular Weight663.73 g/mol
Exact Mass663.24
IUPAC Name2-[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]-1,3-thiazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N9O2S/c1-3-43-10-12-44(13-11-43)18-20-4-6-21(14-23(20)32(33,34)35)40-30(46)26-17-38-27(47-26)7-5-19-16-39-31(36)41-28(19)25-15-22-24(42(25)2)8-9-37-29(22)45/h4,6,14-17H,3,8-13,18H2,1-2H3,(H,37,45)(H,40,46)(H2,36,39,41)
InChIKeyRYLRZLJGUALQAY-UHFFFAOYSA-N
XLogP3.62
TPSA134.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.73
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[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]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[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]-1,3-thiazole-5-carboxamide (CID 75201426) is 2-[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]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[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]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[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]-1,3-thiazole-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cnc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)s3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[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]-1,3-thiazole-5-carboxamide?
The InChIKey is RYLRZLJGUALQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O2S/c1-3-43-10-12-44(13-11-43)18-20-4-6-21(14-23(20)32(33,34)35)40-30(46)26-17-38-27(47-26)7-5-19-16-39-31(36)41-28(19)25-15-22-24(42(25)2)8-9-37-29(22)45/h4,6,14-17H,3,8-13,18H2,1-2H3,(H,37,45)(H,40,46)(H2,36,39,41).
What are the key properties of 2-[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]-1,3-thiazole-5-carboxamide?
2-[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]-1,3-thiazole-5-carboxamide has a molecular weight of 663.73 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 75201426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).