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

C23H16ClF6N7O — CID 54675625

IUPAC4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(F)cn2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C23H16ClF6N7O/c1-21(13-5-3-11(25)8-32-13)15-17(31)34-19(35-18(15)36-20(21)38)16-12-4-2-10(24)9-37(12)14(33-16)6-7-22(26,27)23(28,29)30/h2-5,8-9H,6-7H2,1H3,(H3,31,34,35,36,38)
InChIKeyHPMGDRTXYGFIPG-UHFFFAOYSA-N
MW555.87 g/mol
LogP4.95
Rot. Bonds5

About 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675625) has the molecular formula C23H16ClF6N7O and a molecular weight of 555.87 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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675625
Molecular FormulaC23H16ClF6N7O
Molecular Weight555.87 g/mol
Exact Mass555.10
IUPAC Name4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(F)cn2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C23H16ClF6N7O/c1-21(13-5-3-11(25)8-32-13)15-17(31)34-19(35-18(15)36-20(21)38)16-12-4-2-10(24)9-37(12)14(33-16)6-7-22(26,27)23(28,29)30/h2-5,8-9H,6-7H2,1H3,(H3,31,34,35,36,38)
InChIKeyHPMGDRTXYGFIPG-UHFFFAOYSA-N
XLogP4.95
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.87
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675625) is 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(F)cn2)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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HPMGDRTXYGFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N7O/c1-21(13-5-3-11(25)8-32-13)15-17(31)34-19(35-18(15)36-20(21)38)16-12-4-2-10(24)9-37(12)14(33-16)6-7-22(26,27)23(28,29)30/h2-5,8-9H,6-7H2,1H3,(H3,31,34,35,36,38).
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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 555.87 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).