1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one

C113H128Cl2F3N17O16 — CID 159609766

About 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159609766) has the molecular formula C113H128Cl2F3N17O16 and a molecular weight of 2108.27 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159609766
• Molecular Formula: C113H128Cl2F3N17O16
• Molecular Weight: 2108.27 g/mol
• Exact Mass: 2105.91
• IUPAC Name: 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCO3)nc(-c3cc(OC)cc(OC)c3F)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCO3)nc(-c3cccc(OC)c3F)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCCN(C)C)nc(-c3cccc(OC)c3F)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N[C@@H](C)C3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C29H32Cl2N4O4.C29H33FN4O5.C28H31FN4O4.C27H32FN5O3/c1-5-19(36)8-18-13-39-14-22(18)34-25-10-20-17(12-32-25)9-21(35-29(20)33-15(2)16-6-7-16)26-27(30)23(37-3)11-24(38-4)28(26)31;1-4-19(35)8-18-15-38-16-25(18)33-27-12-22-17(13-31-27)9-24(34-29(22)32-14-20-6-5-7-39-20)23-10-21(36-2)11-26(37-3)28(23)30;1-3-19(34)10-18-15-36-16-24(18)32-26-12-22-17(13-30-26)11-23(21-7-4-8-25(35-2)27(21)29)33-28(22)31-14-20-6-5-9-37-20;1-5-19(34)11-18-15-36-16-23(18)31-25-13-21-17(14-30-25)12-22(32-27(21)29-9-10-33(2)3)20-7-6-8-24(35-4)26(20)28/h5,9-12,15-16,18,22H,1,6-8,13-14H2,2-4H3,(H,32,34)(H,33,35);4,9-13,18,20,25H,1,5-8,14-16H2,2-3H3,(H,31,33)(H,32,34);3-4,7-8,11-13,18,20,24H,1,5-6,9-10,14-16H2,2H3,(H,30,32)(H,31,33);5-8,12-14,18,23H,1,9-11,15-16H2,2-4H3,(H,29,32)(H,30,31)/t15-,18-,22+;18-,20?,25+;18-,20?,24+;18-,23+/m0000/s1
• InChIKey: MMNMXVHTJJYFRW-DQBYFTTKSA-N
• XLogP: 19.62
• TPSA: 381.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 43
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2108.27
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159609766) is 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCO3)nc(-c3cc(OC)cc(OC)c3F)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCO3)nc(-c3cccc(OC)c3F)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCCN(C)C)nc(-c3cccc(OC)c3F)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N[C@@H](C)C3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is MMNMXVHTJJYFRW-DQBYFTTKSA-N. The full InChI is InChI=1S/C29H32Cl2N4O4.C29H33FN4O5.C28H31FN4O4.C27H32FN5O3/c1-5-19(36)8-18-13-39-14-22(18)34-25-10-20-17(12-32-25)9-21(35-29(20)33-15(2)16-6-7-16)26-27(30)23(37-3)11-24(38-4)28(26)31;1-4-19(35)8-18-15-38-16-25(18)33-27-12-22-17(13-31-27)9-24(34-29(22)32-14-20-6-5-7-39-20)23-10-21(36-2)11-26(37-3)28(23)30;1-3-19(34)10-18-15-36-16-24(18)32-26-12-22-17(13-30-26)11-23(21-7-4-8-25(35-2)27(21)29)33-28(22)31-14-20-6-5-9-37-20;1-5-19(34)11-18-15-36-16-23(18)31-25-13-21-17(14-30-25)12-22(32-27(21)29-9-10-33(2)3)20-7-6-8-24(35-4)26(20)28/h5,9-12,15-16,18,22H,1,6-8,13-14H2,2-4H3,(H,32,34)(H,33,35);4,9-13,18,20,25H,1,5-8,14-16H2,2-3H3,(H,31,33)(H,32,34);3-4,7-8,11-13,18,20,24H,1,5-6,9-10,14-16H2,2H3,(H,30,32)(H,31,33);5-8,12-14,18,23H,1,9-11,15-16H2,2-4H3,(H,29,32)(H,30,31)/t15-,18-,22+;18-,20?,25+;18-,20?,24+;18-,23+/m0000/s1.

What are the key properties of 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2108.27 g/mol, XLogP of 19.62, 43 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[5-[[(1S)-1-cyclopropylethyl]amino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-[2-(dimethylamino)ethylamino]-7-(2-fluoro-3-methoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3,5-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2-fluoro-3-methoxyphenyl)-5-(oxolan-2-ylmethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159609766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).