N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

C55H60Cl2F2N12O10 — CID 135180374

About N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180374) has the molecular formula C55H60Cl2F2N12O10 and a molecular weight of 1158.06 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180374
• Molecular Formula: C55H60Cl2F2N12O10
• Molecular Weight: 1158.06 g/mol
• Exact Mass: 1156.39
• IUPAC Name: N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)nc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)CCO4)c3F)nc2cn1
• InChI: InChI=1S/C55H60Cl2F2N12O10/c1-8-44(72)64-36-25-77-23-34(36)62-42-14-30-32(18-60-42)66-52(46-48(56)38(74-5)16-39(75-6)49(46)57)68-54(30)70-11-13-79-29(22-70)10-12-80-41-17-40(76-7)50(58)47(51(41)59)53-67-33-19-61-43(63-35-24-78-26-37(35)65-45(73)9-2)15-31(33)55(69-53)71-20-27(3)81-28(4)21-71/h8-9,14-19,27-29,34-37H,1-2,10-13,20-26H2,3-7H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t27?,28?,29?,34-,35-,36+,37+/m1/s1
• InChIKey: MRPZYLYSBNXEGT-XNTLAICASA-N
• XLogP: 6.56
• TPSA: 239.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.06
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
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-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180374) is N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)nc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)CCO4)c3F)nc2cn1.

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

The InChIKey is MRPZYLYSBNXEGT-XNTLAICASA-N. The full InChI is InChI=1S/C55H60Cl2F2N12O10/c1-8-44(72)64-36-25-77-23-34(36)62-42-14-30-32(18-60-42)66-52(46-48(56)38(74-5)16-39(75-6)49(46)57)68-54(30)70-11-13-79-29(22-70)10-12-80-41-17-40(76-7)50(58)47(51(41)59)53-67-33-19-61-43(63-35-24-78-26-37(35)65-45(73)9-2)15-31(33)55(69-53)71-20-27(3)81-28(4)21-71/h8-9,14-19,27-29,34-37H,1-2,10-13,20-26H2,3-7H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t27?,28?,29?,34-,35-,36+,37+/m1/s1.

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

N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1158.06 g/mol, XLogP of 6.56, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[2-[2-[3-[4-(2,6-dimethylmorpholin-4-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).