N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C56H56Cl2F2N12O8 — CID 142381055

About N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 142381055) has the molecular formula C56H56Cl2F2N12O8 and a molecular weight of 1134.04 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 142381055
• Molecular Formula: C56H56Cl2F2N12O8
• Molecular Weight: 1134.04 g/mol
• Exact Mass: 1132.37
• IUPAC Name: N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]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(OCC4CC4n4cc(-c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)nc56)cn4)c3F)nc(CC3CC3)c2n1
• InChI: InChI=1S/C56H56Cl2F2N12O8/c1-6-44(73)65-32-10-12-78-25-37(32)68-55-61-20-28-15-35(64-36(52(28)70-55)14-27-8-9-27)47-50(59)42(77-5)19-43(51(47)60)80-24-30-17-39(30)72-23-31(22-63-72)54-53-29(16-34(67-54)46-48(57)40(75-3)18-41(76-4)49(46)58)21-62-56(71-53)69-38-26-79-13-11-33(38)66-45(74)7-2/h6-7,15-16,18-23,27,30,32-33,37-39H,1-2,8-14,17,24-26H2,3-5H3,(H,65,73)(H,66,74)(H,61,68,70)(H,62,69,71)/t30?,32-,33-,37+,38+,39?/m0/s1
• InChIKey: TVKHSOXTXHGAOJ-KJFJXDGHSA-N
• XLogP: 8.51
• TPSA: 232.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.04
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
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-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 142381055) is N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]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(OCC4CC4n4cc(-c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)nc56)cn4)c3F)nc(CC3CC3)c2n1.

What is the InChIKey of N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is TVKHSOXTXHGAOJ-KJFJXDGHSA-N. The full InChI is InChI=1S/C56H56Cl2F2N12O8/c1-6-44(73)65-32-10-12-78-25-37(32)68-55-61-20-28-15-35(64-36(52(28)70-55)14-27-8-9-27)47-50(59)42(77-5)19-43(51(47)60)80-24-30-17-39(30)72-23-31(22-63-72)54-53-29(16-34(67-54)46-48(57)40(75-3)18-41(76-4)49(46)58)21-62-56(71-53)69-38-26-79-13-11-33(38)66-45(74)7-2/h6-7,15-16,18-23,27,30,32-33,37-39H,1-2,8-14,17,24-26H2,3-5H3,(H,65,73)(H,66,74)(H,61,68,70)(H,62,69,71)/t30?,32-,33-,37+,38+,39?/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1134.04 g/mol, XLogP of 8.51, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[8-(cyclopropylmethyl)-6-[3-[[2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]cyclopropyl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 142381055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).