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

C59H56Cl4N12O9 — CID 139456311

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

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456311) has the molecular formula C59H56Cl4N12O9 and a molecular weight of 1218.98 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139456311
• Molecular Formula: C59H56Cl4N12O9
• Molecular Weight: 1218.98 g/mol
• Exact Mass: 1216.30
• IUPAC Name: N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)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(OCC4CC(n5cc(-c6nc(-c7c(Cl)c(OC)cc(OC)c7Cl)cc7cnc(N[C@@H]8COC[C@@H]8NC(=O)C=C)nc67)cn5)CO4)c3Cl)nc(CCc3ccccc3)c2n1
• InChI: InChI=1S/C59H56Cl4N12O9/c1-6-47(76)68-39-26-81-28-41(39)71-58-64-20-31-15-37(67-36(55(31)73-58)14-13-30-11-9-8-10-12-30)49-53(62)45(80-5)19-46(54(49)63)84-25-35-17-34(24-83-35)75-23-33(22-66-75)57-56-32(16-38(70-57)50-51(60)43(78-3)18-44(79-4)52(50)61)21-65-59(74-56)72-42-29-82-27-40(42)69-48(77)7-2/h6-12,15-16,18-23,34-35,39-42H,1-2,13-14,17,24-29H2,3-5H3,(H,68,76)(H,69,77)(H,64,71,73)(H,65,72,74)/t34?,35?,39-,40-,41+,42+/m0/s1
• InChIKey: LIDMFOGCNRXGDK-YDLYELDVSA-N
• XLogP: 9.36
• TPSA: 242.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.98
LogP ≤ 5	9.36
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-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456311) is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)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(OCC4CC(n5cc(-c6nc(-c7c(Cl)c(OC)cc(OC)c7Cl)cc7cnc(N[C@@H]8COC[C@@H]8NC(=O)C=C)nc67)cn5)CO4)c3Cl)nc(CCc3ccccc3)c2n1.

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

The InChIKey is LIDMFOGCNRXGDK-YDLYELDVSA-N. The full InChI is InChI=1S/C59H56Cl4N12O9/c1-6-47(76)68-39-26-81-28-41(39)71-58-64-20-31-15-37(67-36(55(31)73-58)14-13-30-11-9-8-10-12-30)49-53(62)45(80-5)19-46(54(49)63)84-25-35-17-34(24-83-35)75-23-33(22-66-75)57-56-32(16-38(70-57)50-51(60)43(78-3)18-44(79-4)52(50)61)21-65-59(74-56)72-42-29-82-27-40(42)69-48(77)7-2/h6-12,15-16,18-23,34-35,39-42H,1-2,13-14,17,24-29H2,3-5H3,(H,68,76)(H,69,77)(H,64,71,73)(H,65,72,74)/t34?,35?,39-,40-,41+,42+/m0/s1.

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

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1218.98 g/mol, XLogP of 9.36, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[4-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]oxolan-2-yl]methoxy]-5-methoxyphenyl]-8-(2-phenylethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).