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

C23H17ClF5N7O — CID 54675589

IUPAC4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4ccccc34)nc(N)c21
InChIInChI=1S/C23H17ClF5N7O/c1-21(13-6-5-11(24)10-31-13)15-17(30)33-19(34-18(15)35-20(21)37)16-12-4-2-3-9-36(12)14(32-16)7-8-22(25,26)23(27,28)29/h2-6,9-10H,7-8H2,1H3,(H3,30,33,34,35,37)
InChIKeyQMAQUJQWPNNYLA-UHFFFAOYSA-N
MW537.88 g/mol
LogP4.81
Rot. Bonds5

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

4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675589) has the molecular formula C23H17ClF5N7O and a molecular weight of 537.88 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675589
Molecular FormulaC23H17ClF5N7O
Molecular Weight537.88 g/mol
Exact Mass537.11
IUPAC Name4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4ccccc34)nc(N)c21
InChIInChI=1S/C23H17ClF5N7O/c1-21(13-6-5-11(24)10-31-13)15-17(30)33-19(34-18(15)35-20(21)37)16-12-4-2-3-9-36(12)14(32-16)7-8-22(25,26)23(27,28)29/h2-6,9-10H,7-8H2,1H3,(H3,30,33,34,35,37)
InChIKeyQMAQUJQWPNNYLA-UHFFFAOYSA-N
XLogP4.81
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.88
LogP ≤ 54.81
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-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675589) is 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)n4ccccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QMAQUJQWPNNYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N7O/c1-21(13-6-5-11(24)10-31-13)15-17(30)33-19(34-18(15)35-20(21)37)16-12-4-2-3-9-36(12)14(32-16)7-8-22(25,26)23(27,28)29/h2-6,9-10H,7-8H2,1H3,(H3,30,33,34,35,37).
What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 537.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).