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

C27H18ClF3N6O — CID 54675585

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

4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675585) has the molecular formula C27H18ClF3N6O and a molecular weight of 534.93 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 54675585
• Molecular Formula: C27H18ClF3N6O
• Molecular Weight: 534.93 g/mol
• Exact Mass: 534.12
• IUPAC Name: 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccccc2)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C27H18ClF3N6O/c1-27(13-5-3-2-4-6-13)20-23(32)34-25(35-24(20)36-26(27)38)22-18-10-7-14(28)12-37(18)19(33-22)11-15-16(29)8-9-17(30)21(15)31/h2-10,12H,11H2,1H3,(H3,32,34,35,36,38)
• InChIKey: JVTRUGHAXVETPJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 98.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675585) is 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccccc2)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nc(N)c21.

What is the InChIKey of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is JVTRUGHAXVETPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N6O/c1-27(13-5-3-2-4-6-13)20-23(32)34-25(35-24(20)36-26(27)38)22-18-10-7-14(28)12-37(18)19(33-22)11-15-16(29)8-9-17(30)21(15)31/h2-10,12H,11H2,1H3,(H3,32,34,35,36,38).

What are the key properties of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 534.93 g/mol, XLogP of 5.29, 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-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).