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

C23H23ClFN5O5 — CID 163457307

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

N-[(3R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 163457307) has the molecular formula C23H23ClFN5O5 and a molecular weight of 503.92 g/mol. Its IUPAC name is N-[(3R)-4-[[6-(2-chloro-6-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)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 163457307
• Molecular Formula: C23H23ClFN5O5
• Molecular Weight: 503.92 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[(3R)-4-[[6-(2-chloro-6-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]1COCC1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C23H23ClFN5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14?/m0/s1
• InChIKey: BLONVLGYKLABHO-LSLKUGRBSA-N
• XLogP: 2.29
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.92
LogP ≤ 5	2.29
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)-4-[[6-(2-chloro-6-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)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 163457307) is N-[(3R)-4-[[6-(2-chloro-6-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)-4-[[6-(2-chloro-6-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)-4-[[6-(2-chloro-6-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]1COCC1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

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

The InChIKey is BLONVLGYKLABHO-LSLKUGRBSA-N. The full InChI is InChI=1S/C23H23ClFN5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14?/m0/s1.

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

N-[(3R)-4-[[6-(2-chloro-6-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 503.92 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4-[[6-(2-chloro-6-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 163457307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).