N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide

C25H22Cl2FN5O4 — CID 166958300

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide (PubChem CID 166958300) has the molecular formula C25H22Cl2FN5O4 and a molecular weight of 546.39 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
• PubChem CID: 166958300
• Molecular Formula: C25H22Cl2FN5O4
• Molecular Weight: 546.39 g/mol
• Exact Mass: 545.10
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(F)ccc1Nc1ncc2c(n1)N(C)C(O)C(c1c(Cl)c(OC)cc(OC)c1Cl)=C2
• InChI: InChI=1S/C25H22Cl2FN5O4/c1-5-19(34)30-16-9-13(28)6-7-15(16)31-25-29-11-12-8-14(24(35)33(2)23(12)32-25)20-21(26)17(36-3)10-18(37-4)22(20)27/h5-11,24,35H,1H2,2-4H3,(H,30,34)(H,29,31,32)
• InChIKey: RADQGFZFFCCCNW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
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-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide (CID 166958300) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)ccc1Nc1ncc2c(n1)N(C)C(O)C(c1c(Cl)c(OC)cc(OC)c1Cl)=C2.

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

The InChIKey is RADQGFZFFCCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O4/c1-5-19(34)30-16-9-13(28)6-7-15(16)31-25-29-11-12-8-14(24(35)33(2)23(12)32-25)20-21(26)17(36-3)10-18(37-4)22(20)27/h5-11,24,35H,1H2,2-4H3,(H,30,34)(H,29,31,32).

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide has a molecular weight of 546.39 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 166958300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).