2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide

C29H29F3N6O4 — CID 59724073

About 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724073) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 59724073
• Molecular Formula: C29H29F3N6O4
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C29H29F3N6O4/c1-42-36-27(41)24-17-38(22-8-4-20(5-9-22)29(30,31)32)26-23(25(24)40)16-33-28(35-26)34-21-6-2-18(3-7-21)19-10-12-37(13-11-19)14-15-39/h2-9,16-17,19,39H,10-15H2,1H3,(H,36,41)(H,33,34,35)
• InChIKey: ZHYGFADVVPSWAP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724073) is 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O.

What is the InChIKey of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ZHYGFADVVPSWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-42-36-27(41)24-17-38(22-8-4-20(5-9-22)29(30,31)32)26-23(25(24)40)16-33-28(35-26)34-21-6-2-18(3-7-21)19-10-12-37(13-11-19)14-15-39/h2-9,16-17,19,39H,10-15H2,1H3,(H,36,41)(H,33,34,35).

What are the key properties of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?

2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).