N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide

C54H54Cl4F2N14O8 — CID 135180870

About N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 135180870) has the molecular formula C54H54Cl4F2N14O8 and a molecular weight of 1206.92 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 135180870
• Molecular Formula: C54H54Cl4F2N14O8
• Molecular Weight: 1206.92 g/mol
• Exact Mass: 1204.30
• IUPAC Name: N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-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(-c5nc(N6CC(F)(F)C6)c6cc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C54H54Cl4F2N14O8/c1-6-42(75)67-30-8-11-80-23-34(30)65-40-14-28-32(20-61-40)69-51(44-46(55)36(77-3)16-37(78-4)47(44)56)71-50(28)63-18-27-19-64-74(22-27)10-13-82-39-17-38(79-5)48(57)45(49(39)58)52-70-33-21-62-41(15-29(33)53(72-52)73-25-54(59,60)26-73)66-35-24-81-12-9-31(35)68-43(76)7-2/h6-7,14-17,19-22,30-31,34-35H,1-2,8-13,18,23-26H2,3-5H3,(H,61,65)(H,62,66)(H,67,75)(H,68,76)(H,63,69,71)/t30-,31-,34+,35+/m0/s1
• InChIKey: NALXDKWLMWIMBD-DTUNNODKSA-N
• XLogP: 8.42
• TPSA: 248.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.92
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide (CID 135180870) is N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-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(-c5nc(N6CC(F)(F)C6)c6cc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is NALXDKWLMWIMBD-DTUNNODKSA-N. The full InChI is InChI=1S/C54H54Cl4F2N14O8/c1-6-42(75)67-30-8-11-80-23-34(30)65-40-14-28-32(20-61-40)69-51(44-46(55)36(77-3)16-37(78-4)47(44)56)71-50(28)63-18-27-19-64-74(22-27)10-13-82-39-17-38(79-5)48(57)45(49(39)58)52-70-33-21-62-41(15-29(33)53(72-52)73-25-54(59,60)26-73)66-35-24-81-12-9-31(35)68-43(76)7-2/h6-7,14-17,19-22,30-31,34-35H,1-2,8-13,18,23-26H2,3-5H3,(H,61,65)(H,62,66)(H,67,75)(H,68,76)(H,63,69,71)/t30-,31-,34+,35+/m0/s1.

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

N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1206.92 g/mol, XLogP of 8.42, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[4-[[1-[2-[2,4-dichloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135180870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).