N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C52H53Cl4F2N13O8 — CID 135180556

About N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180556) has the molecular formula C52H53Cl4F2N13O8 and a molecular weight of 1167.89 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180556
• Molecular Formula: C52H53Cl4F2N13O8
• Molecular Weight: 1167.89 g/mol
• Exact Mass: 1165.29
• IUPAC Name: N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC(N(C)CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(F)(F)C6)n5)c4Cl)C3)c2n1
• InChI: InChI=1S/C52H53Cl4F2N13O8/c1-7-38(72)61-30-19-77-21-32(30)65-50-59-15-25-11-28(40-42(53)34(74-4)13-35(75-5)43(40)54)63-48(46(25)67-50)70-17-27(18-70)69(3)9-10-79-37-14-36(76-6)44(55)41(45(37)56)29-12-26-16-60-51(66-33-22-78-20-31(33)62-39(73)8-2)68-47(26)49(64-29)71-23-52(57,58)24-71/h7-8,11-16,27,30-33H,1-2,9-10,17-24H2,3-6H3,(H,61,72)(H,62,73)(H,59,65,67)(H,60,66,68)/t30-,31-,32+,33+/m0/s1
• InChIKey: APJQIHZIWBKVKM-UYEZAFAQSA-N
• XLogP: 6.95
• TPSA: 224.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.89
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180556) is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC(N(C)CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(F)(F)C6)n5)c4Cl)C3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is APJQIHZIWBKVKM-UYEZAFAQSA-N. The full InChI is InChI=1S/C52H53Cl4F2N13O8/c1-7-38(72)61-30-19-77-21-32(30)65-50-59-15-25-11-28(40-42(53)34(74-4)13-35(75-5)43(40)54)63-48(46(25)67-50)70-17-27(18-70)69(3)9-10-79-37-14-36(76-6)44(55)41(45(37)56)29-12-26-16-60-51(66-33-22-78-20-31(33)62-39(73)8-2)68-47(26)49(64-29)71-23-52(57,58)24-71/h7-8,11-16,27,30-33H,1-2,9-10,17-24H2,3-6H3,(H,61,72)(H,62,73)(H,59,65,67)(H,60,66,68)/t30-,31-,32+,33+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1167.89 g/mol, XLogP of 6.95, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoroazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl-methylamino]azetidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).