6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C28H22ClF3N6O3 — CID 70934274

About 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934274) has the molecular formula C28H22ClF3N6O3 and a molecular weight of 582.97 g/mol. Its IUPAC name is 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934274
• Molecular Formula: C28H22ClF3N6O3
• Molecular Weight: 582.97 g/mol
• Exact Mass: 582.14
• IUPAC Name: 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: O=c1c(-c2ncc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n1CC(F)(F)F
• InChI: InChI=1S/C28H22ClF3N6O3/c29-22-10-18(17-5-7-40-14-17)11-34-24(22)21-9-19-12-35-27(37-25(19)38(26(21)39)15-28(30,31)32)36-20-3-1-16(2-4-20)23-13-33-6-8-41-23/h1-5,7,9-12,14,23,33H,6,8,13,15H2,(H,35,36,37)
• InChIKey: COVVWESGGWPARQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 107.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.97
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934274) is 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ncc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n1CC(F)(F)F.

What is the InChIKey of 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is COVVWESGGWPARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O3/c29-22-10-18(17-5-7-40-14-17)11-34-24(22)21-9-19-12-35-27(37-25(19)38(26(21)39)15-28(30,31)32)36-20-3-1-16(2-4-20)23-13-33-6-8-41-23/h1-5,7,9-12,14,23,33H,6,8,13,15H2,(H,35,36,37).

What are the key properties of 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 582.97 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-(furan-3-yl)-2-pyridinyl]-2-(4-morpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).