5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C24H22ClFN4O — CID 46241689

About 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46241689) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 46241689
• Molecular Formula: C24H22ClFN4O
• Molecular Weight: 436.92 g/mol
• Exact Mass: 436.15
• IUPAC Name: 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1cccc(-n2cc(-c3ccc(F)c(Cl)c3)c3c(NC4CCOCC4)ncnc32)c1
• InChI: InChI=1S/C24H22ClFN4O/c1-15-3-2-4-18(11-15)30-13-19(16-5-6-21(26)20(25)12-16)22-23(27-14-28-24(22)30)29-17-7-9-31-10-8-17/h2-6,11-14,17H,7-10H2,1H3,(H,27,28,29)
• InChIKey: RHPJNWYAWLQINT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.92
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 46241689) is 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(-c3ccc(F)c(Cl)c3)c3c(NC4CCOCC4)ncnc32)c1.

What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is RHPJNWYAWLQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-15-3-2-4-18(11-15)30-13-19(16-5-6-21(26)20(25)12-16)22-23(27-14-28-24(22)30)29-17-7-9-31-10-8-17/h2-6,11-14,17H,7-10H2,1H3,(H,27,28,29).

What are the key properties of 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 436.92 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46241689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).