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

C25H27Cl2N5O4 — CID 139451153

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

N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139451153) has the molecular formula C25H27Cl2N5O4 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139451153
• Molecular Formula: C25H27Cl2N5O4
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1COC[C@H]1Nc1cc2c(NCC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C25H27Cl2N5O4/c1-5-21(33)31-17-12-36-11-16(17)30-20-8-14-13(10-29-20)7-15(32-25(14)28-6-2)22-23(26)18(34-3)9-19(35-4)24(22)27/h5,7-10,16-17H,1,6,11-12H2,2-4H3,(H,28,32)(H,29,30)(H,31,33)/t16-,17?/m1/s1
• InChIKey: UBNPCYZKLUEILR-TZHYSIJRSA-N
• XLogP: 4.53
• TPSA: 106.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139451153) is N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COC[C@H]1Nc1cc2c(NCC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

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

The InChIKey is UBNPCYZKLUEILR-TZHYSIJRSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4/c1-5-21(33)31-17-12-36-11-16(17)30-20-8-14-13(10-29-20)7-15(32-25(14)28-6-2)22-23(26)18(34-3)9-19(35-4)24(22)27/h5,7-10,16-17H,1,6,11-12H2,2-4H3,(H,28,32)(H,29,30)(H,31,33)/t16-,17?/m1/s1.

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

N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 532.43 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139451153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).