N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C56H63Cl2F2N11O9 — CID 142381281

About N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 142381281) has the molecular formula C56H63Cl2F2N11O9 and a molecular weight of 1143.09 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 142381281
• Molecular Formula: C56H63Cl2F2N11O9
• Molecular Weight: 1143.09 g/mol
• Exact Mass: 1141.42
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OCCC(C)NCCc4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)cc5cnc(N[C@@H]6COCC[C@@H]6NC(=O)C=C)nc45)c3F)nc(CC3CCOC3)c2n1
• InChI: InChI=1S/C56H63Cl2F2N11O9/c1-7-45(72)66-33-12-16-78-27-39(33)68-55-62-24-31-20-36(47-49(57)41(74-4)22-42(75-5)50(47)58)64-35(53(31)70-55)9-14-61-29(3)10-18-80-44-23-43(76-6)51(59)48(52(44)60)37-21-32-25-63-56(69-40-28-79-17-13-34(40)67-46(73)8-2)71-54(32)38(65-37)19-30-11-15-77-26-30/h7-8,20-25,29-30,33-34,39-40,61H,1-2,9-19,26-28H2,3-6H3,(H,66,72)(H,67,73)(H,62,68,70)(H,63,69,71)/t29?,30?,33-,34-,39+,40+/m0/s1
• InChIKey: JRNPVSVXBIPDPI-OOCCLPJTSA-N
• XLogP: 7.62
• TPSA: 236.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.09
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 142381281) is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OCCC(C)NCCc4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)cc5cnc(N[C@@H]6COCC[C@@H]6NC(=O)C=C)nc45)c3F)nc(CC3CCOC3)c2n1.

What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is JRNPVSVXBIPDPI-OOCCLPJTSA-N. The full InChI is InChI=1S/C56H63Cl2F2N11O9/c1-7-45(72)66-33-12-16-78-27-39(33)68-55-62-24-31-20-36(47-49(57)41(74-4)22-42(75-5)50(47)58)64-35(53(31)70-55)9-14-61-29(3)10-18-80-44-23-43(76-6)51(59)48(52(44)60)37-21-32-25-63-56(69-40-28-79-17-13-34(40)67-46(73)8-2)71-54(32)38(65-37)19-30-11-15-77-26-30/h7-8,20-25,29-30,33-34,39-40,61H,1-2,9-19,26-28H2,3-6H3,(H,66,72)(H,67,73)(H,62,68,70)(H,63,69,71)/t29?,30?,33-,34-,39+,40+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1143.09 g/mol, XLogP of 7.62, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 142381281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).