N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H29F2N7O4 — CID 154951322

About N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154951322) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 154951322
• Molecular Formula: C28H29F2N7O4
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)[nH]c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H29F2N7O4/c1-6-25(38)32-19-13-20(23(40-5)14-21(19)37(4)10-9-36(2)3)33-28-31-15-16-11-24(27(39)34-26(16)35-28)41-22-8-7-17(29)12-18(22)30/h6-8,11-15H,1,9-10H2,2-5H3,(H,32,38)(H2,31,33,34,35,39)
• InChIKey: LDURXHWNKZUPIH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 154951322) is N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)[nH]c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LDURXHWNKZUPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-6-25(38)32-19-13-20(23(40-5)14-21(19)37(4)10-9-36(2)3)33-28-31-15-16-11-24(27(39)34-26(16)35-28)41-22-8-7-17(29)12-18(22)30/h6-8,11-15H,1,9-10H2,2-5H3,(H,32,38)(H2,31,33,34,35,39).

What are the key properties of N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 565.58 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(2,4-difluorophenoxy)-7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154951322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).