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

C25H22Cl2N6O4 — CID 90436691

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

N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide (PubChem CID 90436691) has the molecular formula C25H22Cl2N6O4 and a molecular weight of 541.40 g/mol. Its IUPAC name is N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide
• PubChem CID: 90436691
• Molecular Formula: C25H22Cl2N6O4
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.11
• IUPAC Name: N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1nc(C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C25H22Cl2N6O4/c1-6-18(34)31-22-15(8-7-12(2)29-22)30-25-28-11-13-9-14(24(35)33(3)23(13)32-25)19-20(26)16(36-4)10-17(37-5)21(19)27/h6-11H,1H2,2-5H3,(H,28,30,32)(H,29,31,34)
• InChIKey: VRLOZILQCBHCBW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide (CID 90436691) is N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1nc(C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

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

The InChIKey is VRLOZILQCBHCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O4/c1-6-18(34)31-22-15(8-7-12(2)29-22)30-25-28-11-13-9-14(24(35)33(3)23(13)32-25)19-20(26)16(36-4)10-17(37-5)21(19)27/h6-11H,1H2,2-5H3,(H,28,30,32)(H,29,31,34).

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

N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide has a molecular weight of 541.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 90436691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).