6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C36H34ClF3N6O2 — CID 90213076

About 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90213076) has the molecular formula C36H34ClF3N6O2 and a molecular weight of 675.16 g/mol. Its IUPAC name is 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90213076
• Molecular Formula: C36H34ClF3N6O2
• Molecular Weight: 675.16 g/mol
• Exact Mass: 674.24
• IUPAC Name: 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCCC1c1cc(Cl)ccc1-c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
• InChI: InChI=1S/C36H34ClF3N6O2/c1-45-15-4-7-31(45)28-18-25(37)10-13-27(28)29-17-24-19-42-35(43-26-11-8-22(9-12-26)32-20-41-14-16-48-32)44-33(24)46(34(29)47)21-23-5-2-3-6-30(23)36(38,39)40/h2-3,5-6,8-13,17-19,31-32,41H,4,7,14-16,20-21H2,1H3,(H,42,43,44)
• InChIKey: OGWJWYFMKDZRRI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.16
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 90213076) is 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCCC1c1cc(Cl)ccc1-c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.

What is the InChIKey of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OGWJWYFMKDZRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF3N6O2/c1-45-15-4-7-31(45)28-18-25(37)10-13-27(28)29-17-24-19-42-35(43-26-11-8-22(9-12-26)32-20-41-14-16-48-32)44-33(24)46(34(29)47)21-23-5-2-3-6-30(23)36(38,39)40/h2-3,5-6,8-13,17-19,31-32,41H,4,7,14-16,20-21H2,1H3,(H,42,43,44).

What are the key properties of 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 675.16 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90213076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).