4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine

C24H19ClFN5O — CID 157087564

About 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine

4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine (PubChem CID 157087564) has the molecular formula C24H19ClFN5O and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine.

Molecular Properties

• Compound Name: 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
• PubChem CID: 157087564
• Molecular Formula: C24H19ClFN5O
• Molecular Weight: 447.90 g/mol
• Exact Mass: 447.13
• IUPAC Name: 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
• SMILES: CNc1cc(F)cc2c1Cc1nc(Oc3ccc(C)nc3)nc(-c3ccc(Cl)c(N)c3)c1-2
• InChI: InChI=1S/C24H19ClFN5O/c1-12-3-5-15(11-29-12)32-24-30-21-10-16-17(8-14(26)9-20(16)28-2)22(21)23(31-24)13-4-6-18(25)19(27)7-13/h3-9,11,28H,10,27H2,1-2H3
• InChIKey: ICBZYQSBXXTVOT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 85.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine?

The IUPAC name of 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine (CID 157087564) is 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine.

What is the SMILES notation for 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine?

The canonical SMILES for 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine is CNc1cc(F)cc2c1Cc1nc(Oc3ccc(C)nc3)nc(-c3ccc(Cl)c(N)c3)c1-2.

What is the InChIKey of 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine?

The InChIKey is ICBZYQSBXXTVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O/c1-12-3-5-15(11-29-12)32-24-30-21-10-16-17(8-14(26)9-20(16)28-2)22(21)23(31-24)13-4-6-18(25)19(27)7-13/h3-9,11,28H,10,27H2,1-2H3.

What are the key properties of 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine?

4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine has a molecular weight of 447.90 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-4-chlorophenyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine is sourced from PubChem (CID 157087564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).