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

C59H62Cl4N14O9 — CID 139456356

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

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139456356) has the molecular formula C59H62Cl4N14O9 and a molecular weight of 1253.05 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139456356
• Molecular Formula: C59H62Cl4N14O9
• Molecular Weight: 1253.05 g/mol
• Exact Mass: 1250.36
• IUPAC Name: N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCc3cnn(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COCC[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/C59H62Cl4N14O9/c1-6-50(79)72-38-8-13-84-30-42(38)70-48-18-36-34(26-64-48)16-40(52-54(60)44(81-3)20-45(82-4)55(52)61)74-58(36)67-23-33-25-69-77(29-33)11-15-86-47-21-46(83-5)56(62)53(57(47)63)41-17-35-27-65-49(71-43-31-85-14-9-39(43)73-51(80)7-2)19-37(35)59(75-41)66-22-32-24-68-76(28-32)10-12-78/h6-7,16-21,24-29,38-39,42-43,78H,1-2,8-15,22-23,30-31H2,3-5H3,(H,64,70)(H,65,71)(H,66,75)(H,67,74)(H,72,79)(H,73,80)/t38-,39-,42+,43+/m0/s1
• InChIKey: HKCROKUIGSGIDQ-IRWHZUTBSA-N
• XLogP: 8.98
• TPSA: 269.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.05
LogP ≤ 5	8.98
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-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (CID 139456356) is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCc3cnn(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COCC[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-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is HKCROKUIGSGIDQ-IRWHZUTBSA-N. The full InChI is InChI=1S/C59H62Cl4N14O9/c1-6-50(79)72-38-8-13-84-30-42(38)70-48-18-36-34(26-64-48)16-40(52-54(60)44(81-3)20-45(82-4)55(52)61)74-58(36)67-23-33-25-69-77(29-33)11-15-86-47-21-46(83-5)56(62)53(57(47)63)41-17-35-27-65-49(71-43-31-85-14-9-39(43)73-51(80)7-2)19-37(35)59(75-41)66-22-32-24-68-76(28-32)10-12-78/h6-7,16-21,24-29,38-39,42-43,78H,1-2,8-15,22-23,30-31H2,3-5H3,(H,64,70)(H,65,71)(H,66,75)(H,67,74)(H,72,79)(H,73,80)/t38-,39-,42+,43+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1253.05 g/mol, XLogP of 8.98, 25 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-[2-[2,4-dichloro-3-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-7-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]-2,6-naphthyridin-3-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139456356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).