N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C23H24FN5O5 — CID 90436893

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

N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 90436893) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 90436893
• Molecular Formula: C23H24FN5O5
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.18
• IUPAC Name: N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3F)c(=O)n(C)c2n1
• InChI: InChI=1S/C23H24FN5O5/c1-5-19(30)26-16-10-34-11-17(16)27-23-25-9-12-6-15(22(31)29(2)21(12)28-23)14-7-13(32-3)8-18(33-4)20(14)24/h5-9,16-17H,1,10-11H2,2-4H3,(H,26,30)(H,25,27,28)/t16-,17+/m0/s1
• InChIKey: MXNBHAWDQJOAOJ-DLBZAZTESA-N
• XLogP: 1.63
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	1.63
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-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 90436893) is N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(OC)c3F)c(=O)n(C)c2n1.

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

The InChIKey is MXNBHAWDQJOAOJ-DLBZAZTESA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-5-19(30)26-16-10-34-11-17(16)27-23-25-9-12-6-15(22(31)29(2)21(12)28-23)14-7-13(32-3)8-18(33-4)20(14)24/h5-9,16-17H,1,10-11H2,2-4H3,(H,26,30)(H,25,27,28)/t16-,17+/m0/s1.

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

N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 469.47 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 90436893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).