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

C23H18ClF3N6O — CID 54675586

IUPAC4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)F)n4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C23H18ClF3N6O/c1-22(12-5-3-2-4-6-12)16-18(28)30-20(31-19(16)32-21(22)34)17-14-8-7-13(24)11-33(14)15(29-17)9-10-23(25,26)27/h2-8,11H,9-10H2,1H3,(H3,28,30,31,32,34)
InChIKeyLBJLBZBYVJQBHM-UHFFFAOYSA-N
MW486.89 g/mol
LogP4.78
Rot. Bonds4

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

4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675586) has the molecular formula C23H18ClF3N6O and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675586
Molecular FormulaC23H18ClF3N6O
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC Name4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)F)n4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C23H18ClF3N6O/c1-22(12-5-3-2-4-6-12)16-18(28)30-20(31-19(16)32-21(22)34)17-14-8-7-13(24)11-33(14)15(29-17)9-10-23(25,26)27/h2-8,11H,9-10H2,1H3,(H3,28,30,31,32,34)
InChIKeyLBJLBZBYVJQBHM-UHFFFAOYSA-N
XLogP4.78
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675586) is 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccccc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)F)n4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LBJLBZBYVJQBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O/c1-22(12-5-3-2-4-6-12)16-18(28)30-20(31-19(16)32-21(22)34)17-14-8-7-13(24)11-33(14)15(29-17)9-10-23(25,26)27/h2-8,11H,9-10H2,1H3,(H3,28,30,31,32,34).
What are the key properties of 4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 486.89 g/mol, XLogP of 4.78, 4 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-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).