4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H17ClF6N6O — CID 54675519

IUPAC4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C24H17ClF6N6O/c1-22(11-2-5-13(26)6-3-11)16-18(32)34-20(35-19(16)36-21(22)38)17-14-7-4-12(25)10-37(14)15(33-17)8-9-23(27,28)24(29,30)31/h2-7,10H,8-9H2,1H3,(H3,32,34,35,36,38)
InChIKeyTYZSIJVLLYSKPW-UHFFFAOYSA-N
MW554.88 g/mol
LogP5.55
Rot. Bonds5

About 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675519) has the molecular formula C24H17ClF6N6O and a molecular weight of 554.88 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675519
Molecular FormulaC24H17ClF6N6O
Molecular Weight554.88 g/mol
Exact Mass554.11
IUPAC Name4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C24H17ClF6N6O/c1-22(11-2-5-13(26)6-3-11)16-18(32)34-20(35-19(16)36-21(22)38)17-14-7-4-12(25)10-37(14)15(33-17)8-9-23(27,28)24(29,30)31/h2-7,10H,8-9H2,1H3,(H3,32,34,35,36,38)
InChIKeyTYZSIJVLLYSKPW-UHFFFAOYSA-N
XLogP5.55
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenyl-acetamide
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N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
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CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54587752
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
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4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675519) is 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is TYZSIJVLLYSKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N6O/c1-22(11-2-5-13(26)6-3-11)16-18(32)34-20(35-19(16)36-21(22)38)17-14-7-4-12(25)10-37(14)15(33-17)8-9-23(27,28)24(29,30)31/h2-7,10H,8-9H2,1H3,(H3,32,34,35,36,38).
What are the key properties of 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 554.88 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).