N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

C81H84Cl6F2N18O14 — CID 139456352

About N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456352) has the molecular formula C81H84Cl6F2N18O14 and a molecular weight of 1784.39 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139456352
• Molecular Formula: C81H84Cl6F2N18O14
• Molecular Weight: 1784.39 g/mol
• Exact Mass: 1780.45
• IUPAC Name: N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)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(NCC3CCC(COc4cc(OC)c(Cl)c(-c5nc(NC6CCOC(COc7cc(OC)c(Cl)c(-c8nc(NC9CCC(F)(F)C9)c9cc(N[C@@H]%10COC[C@@H]%10NC(=O)C=C)ncc9n8)c7Cl)C6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)O3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C81H84Cl6F2N18O14/c1-8-63(108)99-51-34-115-31-48(51)96-60-18-42-45(26-90-60)102-78(66-69(82)54(111-4)21-55(112-5)70(66)83)105-75(42)93-25-39-11-12-40(121-39)29-119-58-22-56(113-6)71(84)67(73(58)86)79-103-46-27-91-61(97-49-32-116-35-52(49)100-64(109)9-2)19-43(46)76(106-79)94-37-14-16-118-41(17-37)30-120-59-23-57(114-7)72(85)68(74(59)87)80-104-47-28-92-62(98-50-33-117-36-53(50)101-65(110)10-3)20-44(47)77(107-80)95-38-13-15-81(88,89)24-38/h8-10,18-23,26-28,37-41,48-53H,1-3,11-17,24-25,29-36H2,4-7H3,(H,90,96)(H,91,97)(H,92,98)(H,99,108)(H,100,109)(H,101,110)(H,93,102,105)(H,94,103,106)(H,95,104,107)/t37?,38?,39?,40?,41?,48-,49-,50-,51+,52+,53+/m1/s1
• InChIKey: NVHWRQSUCFBQCW-ADEIBKFVSA-N
• XLogP: 12.78
• TPSA: 377.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1784.39
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456352) is N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)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(NCC3CCC(COc4cc(OC)c(Cl)c(-c5nc(NC6CCOC(COc7cc(OC)c(Cl)c(-c8nc(NC9CCC(F)(F)C9)c9cc(N[C@@H]%10COC[C@@H]%10NC(=O)C=C)ncc9n8)c7Cl)C6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)O3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

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

The InChIKey is NVHWRQSUCFBQCW-ADEIBKFVSA-N. The full InChI is InChI=1S/C81H84Cl6F2N18O14/c1-8-63(108)99-51-34-115-31-48(51)96-60-18-42-45(26-90-60)102-78(66-69(82)54(111-4)21-55(112-5)70(66)83)105-75(42)93-25-39-11-12-40(121-39)29-119-58-22-56(113-6)71(84)67(73(58)86)79-103-46-27-91-61(97-49-32-116-35-52(49)100-64(109)9-2)19-43(46)76(106-79)94-37-14-16-118-41(17-37)30-120-59-23-57(114-7)72(85)68(74(59)87)80-104-47-28-92-62(98-50-33-117-36-53(50)101-65(110)10-3)20-44(47)77(107-80)95-38-13-15-81(88,89)24-38/h8-10,18-23,26-28,37-41,48-53H,1-3,11-17,24-25,29-36H2,4-7H3,(H,90,96)(H,91,97)(H,92,98)(H,99,108)(H,100,109)(H,101,110)(H,93,102,105)(H,94,103,106)(H,95,104,107)/t37?,38?,39?,40?,41?,48-,49-,50-,51+,52+,53+/m1/s1.

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

N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1784.39 g/mol, XLogP of 12.78, 32 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[4-[[5-[[2,4-dichloro-3-[4-[[2-[[2,4-dichloro-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxan-4-yl]amino]-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]methyl]oxolan-2-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).