N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide

C24H26F2N4O5 — CID 122477588

About N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide

N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide (PubChem CID 122477588) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide
• PubChem CID: 122477588
• Molecular Formula: C24H26F2N4O5
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2C[C@H]1CCOC1
• InChI: InChI=1S/C24H26F2N4O5/c1-4-20(31)28-10-16-7-17-15(9-27-16)12-30(24(32)29(17)11-14-5-6-35-13-14)23-21(25)18(33-2)8-19(34-3)22(23)26/h4,7-9,14H,1,5-6,10-13H2,2-3H3,(H,28,31)/t14-/m1/s1
• InChIKey: SHQWWFIPEGDQOI-CQSZACIVSA-N
• XLogP: 3.16
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide (CID 122477588) is N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2C[C@H]1CCOC1.

What is the InChIKey of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

The InChIKey is SHQWWFIPEGDQOI-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-4-20(31)28-10-16-7-17-15(9-27-16)12-30(24(32)29(17)11-14-5-6-35-13-14)23-21(25)18(33-2)8-19(34-3)22(23)26/h4,7-9,14H,1,5-6,10-13H2,2-3H3,(H,28,31)/t14-/m1/s1.

What are the key properties of N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide?

N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide has a molecular weight of 488.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-[[(3R)-oxolan-3-yl]methyl]-4H-pyrido[4,3-d]pyrimidin-7-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122477588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).