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

C28H20ClF3N6O — CID 46220835

IUPAC4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(-c5cccc(Cl)c5)ccc34)nc(N)c21
InChIInChI=1S/C28H20ClF3N6O/c1-28(2)21-24(33)35-26(36-25(21)37-27(28)39)23-19-9-6-14(13-4-3-5-15(29)10-13)12-38(19)20(34-23)11-16-17(30)7-8-18(31)22(16)32/h3-10,12H,11H2,1-2H3,(H3,33,35,36,37,39)
InChIKeySFPNODYBMCJKGT-UHFFFAOYSA-N
MW548.96 g/mol
LogP5.93
Rot. Bonds4

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

4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46220835) has the molecular formula C28H20ClF3N6O and a molecular weight of 548.96 g/mol. Its IUPAC name is 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46220835
Molecular FormulaC28H20ClF3N6O
Molecular Weight548.96 g/mol
Exact Mass548.13
IUPAC Name4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(-c5cccc(Cl)c5)ccc34)nc(N)c21
InChIInChI=1S/C28H20ClF3N6O/c1-28(2)21-24(33)35-26(36-25(21)37-27(28)39)23-19-9-6-14(13-4-3-5-15(29)10-13)12-38(19)20(34-23)11-16-17(30)7-8-18(31)22(16)32/h3-10,12H,11H2,1-2H3,(H3,33,35,36,37,39)
InChIKeySFPNODYBMCJKGT-UHFFFAOYSA-N
XLogP5.93
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46220835) is 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(-c5cccc(Cl)c5)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SFPNODYBMCJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O/c1-28(2)21-24(33)35-26(36-25(21)37-27(28)39)23-19-9-6-14(13-4-3-5-15(29)10-13)12-38(19)20(34-23)11-16-17(30)7-8-18(31)22(16)32/h3-10,12H,11H2,1-2H3,(H3,33,35,36,37,39).
What are the key properties of 4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 548.96 g/mol, XLogP of 5.93, 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-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46220835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).