N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C28H29Cl2N7O4 — CID 139385670

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139385670) has the molecular formula C28H29Cl2N7O4 and a molecular weight of 598.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139385670
• Molecular Formula: C28H29Cl2N7O4
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.17
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C28H29Cl2N7O4/c1-5-24(38)35-20-14-41-13-19(20)34-23-7-17-16(11-31-23)6-18(36-28(17)32-9-15-10-33-37(2)12-15)25-26(29)21(39-3)8-22(40-4)27(25)30/h5-8,10-12,19-20H,1,9,13-14H2,2-4H3,(H,31,34)(H,32,36)(H,35,38)/t19-,20+/m1/s1
• InChIKey: AJIKNPFXZFNUPB-UXHICEINSA-N
• XLogP: 4.45
• TPSA: 124.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139385670) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-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-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is AJIKNPFXZFNUPB-UXHICEINSA-N. The full InChI is InChI=1S/C28H29Cl2N7O4/c1-5-24(38)35-20-14-41-13-19(20)34-23-7-17-16(11-31-23)6-18(36-28(17)32-9-15-10-33-37(2)12-15)25-26(29)21(39-3)8-22(40-4)27(25)30/h5-8,10-12,19-20H,1,9,13-14H2,2-4H3,(H,31,34)(H,32,36)(H,35,38)/t19-,20+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 598.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139385670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).