N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

C23H24Cl2N6O4 — CID 90436889

About N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 90436889) has the molecular formula C23H24Cl2N6O4 and a molecular weight of 519.39 g/mol. Its IUPAC name is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 90436889
• Molecular Formula: C23H24Cl2N6O4
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C23H24Cl2N6O4/c1-5-17(32)28-13-9-26-10-14(13)29-23-27-8-11-6-12(22(33)31(2)21(11)30-23)18-19(24)15(34-3)7-16(35-4)20(18)25/h5-8,13-14,26H,1,9-10H2,2-4H3,(H,28,32)(H,27,29,30)
• InChIKey: NAOXAMJKGOMJBT-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	2.37
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-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (CID 90436889) is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

What is the InChIKey of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is NAOXAMJKGOMJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O4/c1-5-17(32)28-13-9-26-10-14(13)29-23-27-8-11-6-12(22(33)31(2)21(11)30-23)18-19(24)15(34-3)7-16(35-4)20(18)25/h5-8,13-14,26H,1,9-10H2,2-4H3,(H,28,32)(H,27,29,30).

What are the key properties of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 519.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 90436889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).