N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C84H90Cl4F2N18O15 — CID 135180884

About N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180884) has the molecular formula C84H90Cl4F2N18O15 and a molecular weight of 1771.56 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]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-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180884
• Molecular Formula: C84H90Cl4F2N18O15
• Molecular Weight: 1771.56 g/mol
• Exact Mass: 1768.56
• IUPAC Name: N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]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(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OCC7CC8(CCN(c9nc(-c%10c(Cl)c(OC)cc(OC)c%10Cl)cc%10cnc(N[C@@H]%11COC[C@@H]%11NC(=O)C=C)nc9%10)C8)CO7)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)CCO4)c3F)nc(N3CC(C)OC(C)C3)c2n1
• InChI: InChI=1S/C84H90Cl4F2N18O15/c1-10-63(109)94-51-33-116-36-54(51)100-81-91-26-43-19-49(97-78(75(43)103-81)106-16-18-119-46(31-106)13-17-120-62-24-61(115-9)73(89)68(74(62)90)50-21-45-28-93-83(102-56-38-118-35-53(56)96-65(111)12-3)105-77(45)80(99-50)108-29-41(4)123-42(5)30-108)67-71(87)59(114-8)23-60(72(67)88)121-32-47-25-84(40-122-47)14-15-107(39-84)79-76-44(20-48(98-79)66-69(85)57(112-6)22-58(113-7)70(66)86)27-92-82(104-76)101-55-37-117-34-52(55)95-64(110)11-2/h10-12,19-24,26-28,41-42,46-47,51-56H,1-3,13-18,25,29-40H2,4-9H3,(H,94,109)(H,95,110)(H,96,111)(H,91,100,103)(H,92,101,104)(H,93,102,105)/t41?,42?,46?,47?,51-,52-,53-,54+,55+,56+,84?/m0/s1
• InChIKey: LNISBHDWXPJZDU-WMIAQXAZSA-N
• XLogP: 10.43
• TPSA: 359.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1771.56
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]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-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180884) is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]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-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]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-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]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(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OCC7CC8(CCN(c9nc(-c%10c(Cl)c(OC)cc(OC)c%10Cl)cc%10cnc(N[C@@H]%11COC[C@@H]%11NC(=O)C=C)nc9%10)C8)CO7)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)CCO4)c3F)nc(N3CC(C)OC(C)C3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is LNISBHDWXPJZDU-WMIAQXAZSA-N. The full InChI is InChI=1S/C84H90Cl4F2N18O15/c1-10-63(109)94-51-33-116-36-54(51)100-81-91-26-43-19-49(97-78(75(43)103-81)106-16-18-119-46(31-106)13-17-120-62-24-61(115-9)73(89)68(74(62)90)50-21-45-28-93-83(102-56-38-118-35-53(56)96-65(111)12-3)105-77(45)80(99-50)108-29-41(4)123-42(5)30-108)67-71(87)59(114-8)23-60(72(67)88)121-32-47-25-84(40-122-47)14-15-107(39-84)79-76-44(20-48(98-79)66-69(85)57(112-6)22-58(113-7)70(66)86)27-92-82(104-76)101-55-37-117-34-52(55)95-64(110)11-2/h10-12,19-24,26-28,41-42,46-47,51-56H,1-3,13-18,25,29-40H2,4-9H3,(H,94,109)(H,95,110)(H,96,111)(H,91,100,103)(H,92,101,104)(H,93,102,105)/t41?,42?,46?,47?,51-,52-,53-,54+,55+,56+,84?/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1771.56 g/mol, XLogP of 10.43, 29 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[[7-[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]-2-oxa-7-azaspiro[4.4]nonan-3-yl]methoxy]-5-methoxyphenyl]-8-[2-[2-[3-[8-(2,6-dimethylmorpholin-4-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).