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

C22H17ClF5N7O2 — CID 89438415

IUPAC4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cnc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)n5cc(Cl)ccc45)nc(N)c32)o1
InChIInChI=1S/C22H17ClF5N7O2/c1-9-7-30-19(37-9)20(2)13-15(29)32-17(33-16(13)34-18(20)36)14-11-4-3-10(23)8-35(11)12(31-14)5-6-21(24,25)22(26,27)28/h3-4,7-8H,5-6H2,1-2H3,(H3,29,32,33,34,36)
InChIKeyHJAXUJUVQNXZOA-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438415) 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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438415
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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cnc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)n5cc(Cl)ccc45)nc(N)c32)o1
InChIInChI=1S/C22H17ClF5N7O2/c1-9-7-30-19(37-9)20(2)13-15(29)32-17(33-16(13)34-18(20)36)14-11-4-3-10(23)8-35(11)12(31-14)5-6-21(24,25)22(26,27)28/h3-4,7-8H,5-6H2,1-2H3,(H3,29,32,33,34,36)
InChIKeyHJAXUJUVQNXZOA-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438415) is 4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cnc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)n5cc(Cl)ccc45)nc(N)c32)o1.
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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HJAXUJUVQNXZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N7O2/c1-9-7-30-19(37-9)20(2)13-15(29)32-17(33-16(13)34-18(20)36)14-11-4-3-10(23)8-35(11)12(31-14)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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).