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

C57H58Cl4N14O9 — CID 139456683

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456683) has the molecular formula C57H58Cl4N14O9 and a molecular weight of 1224.99 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139456683
• Molecular Formula: C57H58Cl4N14O9
• Molecular Weight: 1224.99 g/mol
• Exact Mass: 1222.33
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc6c(NCc6cnn(CCO)c6)n5)c4Cl)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C57H58Cl4N14O9/c1-6-48(77)70-40-28-82-26-38(40)68-46-14-34-32(22-62-46)12-36(50-52(58)42(79-3)16-43(80-4)53(50)59)72-56(34)65-19-31-21-67-75(25-31)9-11-84-45-17-44(81-5)54(60)51(55(45)61)37-13-33-23-63-47(69-39-27-83-29-41(39)71-49(78)7-2)15-35(33)57(73-37)64-18-30-20-66-74(24-30)8-10-76/h6-7,12-17,20-25,38-41,76H,1-2,8-11,18-19,26-29H2,3-5H3,(H,62,68)(H,63,69)(H,64,73)(H,65,72)(H,70,77)(H,71,78)/t38-,39-,40+,41+/m1/s1
• InChIKey: XEEIWOLLAPHZGQ-BHTPUMDESA-N
• XLogP: 8.20
• TPSA: 269.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.99
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456683) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc6c(NCc6cnn(CCO)c6)n5)c4Cl)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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is XEEIWOLLAPHZGQ-BHTPUMDESA-N. The full InChI is InChI=1S/C57H58Cl4N14O9/c1-6-48(77)70-40-28-82-26-38(40)68-46-14-34-32(22-62-46)12-36(50-52(58)42(79-3)16-43(80-4)53(50)59)72-56(34)65-19-31-21-67-75(25-31)9-11-84-45-17-44(81-5)54(60)51(55(45)61)37-13-33-23-63-47(69-39-27-83-29-41(39)71-49(78)7-2)15-35(33)57(73-37)64-18-30-20-66-74(24-30)8-10-76/h6-7,12-17,20-25,38-41,76H,1-2,8-11,18-19,26-29H2,3-5H3,(H,62,68)(H,63,69)(H,64,73)(H,65,72)(H,70,77)(H,71,78)/t38-,39-,40+,41+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1224.99 g/mol, XLogP of 8.20, 25 rotatable bonds, 7 hydrogen bond donors, and 21 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-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).