N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide

C25H19Cl2F2N5O4 — CID 155295616

About N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide

N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide (PubChem CID 155295616) has the molecular formula C25H19Cl2F2N5O4 and a molecular weight of 562.36 g/mol. Its IUPAC name is N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide
• PubChem CID: 155295616
• Molecular Formula: C25H19Cl2F2N5O4
• Molecular Weight: 562.36 g/mol
• Exact Mass: 561.08
• IUPAC Name: N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1c(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)c(=O)n(C)c3n2)ccc(F)c1F
• InChI: InChI=1S/C25H19Cl2F2N5O4/c1-5-17(35)32-22-14(7-6-13(28)21(22)29)31-25-30-10-11-8-12(24(36)34(2)23(11)33-25)18-19(26)15(37-3)9-16(38-4)20(18)27/h5-10H,1H2,2-4H3,(H,32,35)(H,30,31,33)
• InChIKey: SJOOPCLKSZAVON-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.36
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide?

The IUPAC name of N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide (CID 155295616) is N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide?

The canonical SMILES for N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide is C=CC(=O)Nc1c(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)c(=O)n(C)c3n2)ccc(F)c1F.

What is the InChIKey of N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide?

The InChIKey is SJOOPCLKSZAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2N5O4/c1-5-17(35)32-22-14(7-6-13(28)21(22)29)31-25-30-10-11-8-12(24(36)34(2)23(11)33-25)18-19(26)15(37-3)9-16(38-4)20(18)27/h5-10H,1H2,2-4H3,(H,32,35)(H,30,31,33).

What are the key properties of N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide?

N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide has a molecular weight of 562.36 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide is sourced from PubChem (CID 155295616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).