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

C22H17ClF5N7O2 — CID 54675551

IUPAC4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)n5cc(Cl)ccc45)nc(N)c32)co1
InChIInChI=1S/C22H17ClF5N7O2/c1-9-30-12(8-37-9)20(2)14-16(29)32-18(33-17(14)34-19(20)36)15-11-4-3-10(23)7-35(11)13(31-15)5-6-21(24,25)22(26,27)28/h3-4,7-8H,5-6H2,1-2H3,(H3,29,32,33,34,36)
InChIKeyUTONVAJYVNJBGH-UHFFFAOYSA-N
MW541.87 g/mol
LogP4.71
Rot. Bonds5

About 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-(2-methyl-1,3-oxazol-4-yl)-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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675551) has the molecular formula C22H17ClF5N7O2 and a molecular weight of 541.87 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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675551
Molecular FormulaC22H17ClF5N7O2
Molecular Weight541.87 g/mol
Exact Mass541.11
IUPAC Name4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)n5cc(Cl)ccc45)nc(N)c32)co1
InChIInChI=1S/C22H17ClF5N7O2/c1-9-30-12(8-37-9)20(2)14-16(29)32-18(33-17(14)34-19(20)36)15-11-4-3-10(23)7-35(11)13(31-15)5-6-21(24,25)22(26,27)28/h3-4,7-8H,5-6H2,1-2H3,(H3,29,32,33,34,36)
InChIKeyUTONVAJYVNJBGH-UHFFFAOYSA-N
XLogP4.71
TPSA124.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.87
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675551) is 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-(2-methyl-1,3-oxazol-4-yl)-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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)n5cc(Cl)ccc45)nc(N)c32)co1.
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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UTONVAJYVNJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N7O2/c1-9-30-12(8-37-9)20(2)14-16(29)32-18(33-17(14)34-19(20)36)15-11-4-3-10(23)7-35(11)13(31-15)5-6-21(24,25)22(26,27)28/h3-4,7-8H,5-6H2,1-2H3,(H3,29,32,33,34,36).
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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 541.87 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-methyl-5-(2-methyl-1,3-oxazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).