6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide

C27H26BrFN6O2 — CID 11444441

About 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide

6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11444441) has the molecular formula C27H26BrFN6O2 and a molecular weight of 565.45 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 11444441
• Molecular Formula: C27H26BrFN6O2
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.13
• IUPAC Name: 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
• InChI: InChI=1S/C27H26BrFN6O2/c28-23-5-2-1-4-21(23)22-16-18-17-31-27(32-20-8-6-19(29)7-9-20)34-25(18)33-24(22)26(36)30-10-3-11-35-12-14-37-15-13-35/h1-2,4-9,16-17H,3,10-15H2,(H,30,36)(H,31,32,33,34)
• InChIKey: NLMBDQLXECXIIC-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide (CID 11444441) is 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide is O=C(NCCCN1CCOCC1)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.

What is the InChIKey of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is NLMBDQLXECXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O2/c28-23-5-2-1-4-21(23)22-16-18-17-31-27(32-20-8-6-19(29)7-9-20)34-25(18)33-24(22)26(36)30-10-3-11-35-12-14-37-15-13-35/h1-2,4-9,16-17H,3,10-15H2,(H,30,36)(H,31,32,33,34).

What are the key properties of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide?

6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 565.45 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-(3-morpholin-4-ylpropyl)pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11444441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).