N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide

C26H29Cl2N5O5 — CID 139385290

About N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139385290) has the molecular formula C26H29Cl2N5O5 and a molecular weight of 562.45 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139385290
• Molecular Formula: C26H29Cl2N5O5
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCCO)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C26H29Cl2N5O5/c1-4-22(35)32-16-5-8-38-13-18(16)31-21-10-15-14(12-30-21)9-17(33-26(15)29-6-7-34)23-24(27)19(36-2)11-20(37-3)25(23)28/h4,9-12,16,18,34H,1,5-8,13H2,2-3H3,(H,29,33)(H,30,31)(H,32,35)/t16-,18+/m0/s1
• InChIKey: FZJSTBPUVHHMAP-FUHWJXTLSA-N
• XLogP: 3.90
• TPSA: 126.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
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-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (CID 139385290) is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCCO)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is FZJSTBPUVHHMAP-FUHWJXTLSA-N. The full InChI is InChI=1S/C26H29Cl2N5O5/c1-4-22(35)32-16-5-8-38-13-18(16)31-21-10-15-14(12-30-21)9-17(33-26(15)29-6-7-34)23-24(27)19(36-2)11-20(37-3)25(23)28/h4,9-12,16,18,34H,1,5-8,13H2,2-3H3,(H,29,33)(H,30,31)(H,32,35)/t16-,18+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 562.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139385290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).