N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C29H33F2N5O5 — CID 135181426

About N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135181426) has the molecular formula C29H33F2N5O5 and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135181426
• Molecular Formula: C29H33F2N5O5
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OC)c3F)cc2cn1
• InChI: InChI=1S/C29H33F2N5O5/c1-6-25(37)34-21-14-40-13-20(21)33-24-8-18-17(10-32-24)7-19(35-29(18)36-11-15(2)41-16(3)12-36)26-27(30)22(38-4)9-23(39-5)28(26)31/h6-10,15-16,20-21H,1,11-14H2,2-5H3,(H,32,33)(H,34,37)/t15?,16?,20-,21+/m1/s1
• InChIKey: PPKBWVFRKHAKTQ-XXZMUIKMSA-N
• XLogP: 3.69
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	3.69
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-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135181426) is N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OC)c3F)cc2cn1.

What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is PPKBWVFRKHAKTQ-XXZMUIKMSA-N. The full InChI is InChI=1S/C29H33F2N5O5/c1-6-25(37)34-21-14-40-13-20(21)33-24-8-18-17(10-32-24)7-19(35-29(18)36-11-15(2)41-16(3)12-36)26-27(30)22(38-4)9-23(39-5)28(26)31/h6-10,15-16,20-21H,1,11-14H2,2-5H3,(H,32,33)(H,34,37)/t15?,16?,20-,21+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 569.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135181426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).