N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C81H86Cl2F4N20O12 — CID 139456448

About N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139456448) has the molecular formula C81H86Cl2F4N20O12 and a molecular weight of 1678.60 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 139456448
• Molecular Formula: C81H86Cl2F4N20O12
• Molecular Weight: 1678.60 g/mol
• Exact Mass: 1676.60
• IUPAC Name: N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[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(Cl)c(OC)cc(OCCn4cc(CNc5nc(-c6c(F)c(OC)cc(OC7CC(Nc8nc(-c9c(F)c(OC)cc(OC)c9F)cc9cnc(N[C@@H]%10COCC[C@@H]%10NC(=O)C=C)nc89)CCN7C)c6F)cc6cnc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(CC)c2n1
• InChI: InChI=1S/C81H86Cl2F4N20O12/c1-10-45-74-41(33-89-79(103-74)100-52-37-115-20-15-46(52)95-61(108)11-2)24-49(94-45)65-68(82)55(111-6)28-56(69(65)83)118-23-19-107-36-40(32-92-107)31-88-77-75-42(34-90-80(104-75)101-53-38-116-21-16-47(53)96-62(109)12-3)25-50(98-77)67-72(86)59(114-9)30-60(73(67)87)119-64-27-44(14-18-106(64)5)93-78-76-43(26-51(99-78)66-70(84)57(112-7)29-58(113-8)71(66)85)35-91-81(105-76)102-54-39-117-22-17-48(54)97-63(110)13-4/h11-13,24-26,28-30,32-36,44,46-48,52-54,64H,2-4,10,14-23,27,31,37-39H2,1,5-9H3,(H,88,98)(H,93,99)(H,95,108)(H,96,109)(H,97,110)(H,89,100,103)(H,90,101,104)(H,91,102,105)/t44?,46-,47-,48-,52+,53+,54+,64?/m0/s1
• InChIKey: BOZNZWFNCXBDRT-VQAQHBTDSA-N
• XLogP: 10.58
• TPSA: 367.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.60
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	8
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-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 139456448) is N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[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(Cl)c(OC)cc(OCCn4cc(CNc5nc(-c6c(F)c(OC)cc(OC7CC(Nc8nc(-c9c(F)c(OC)cc(OC)c9F)cc9cnc(N[C@@H]%10COCC[C@@H]%10NC(=O)C=C)nc89)CCN7C)c6F)cc6cnc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(CC)c2n1.

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

The InChIKey is BOZNZWFNCXBDRT-VQAQHBTDSA-N. The full InChI is InChI=1S/C81H86Cl2F4N20O12/c1-10-45-74-41(33-89-79(103-74)100-52-37-115-20-15-46(52)95-61(108)11-2)24-49(94-45)65-68(82)55(111-6)28-56(69(65)83)118-23-19-107-36-40(32-92-107)31-88-77-75-42(34-90-80(104-75)101-53-38-116-21-16-47(53)96-62(109)12-3)25-50(98-77)67-72(86)59(114-9)30-60(73(67)87)119-64-27-44(14-18-106(64)5)93-78-76-43(26-51(99-78)66-70(84)57(112-7)29-58(113-8)71(66)85)35-91-81(105-76)102-54-39-117-22-17-48(54)97-63(110)13-4/h11-13,24-26,28-30,32-36,44,46-48,52-54,64H,2-4,10,14-23,27,31,37-39H2,1,5-9H3,(H,88,98)(H,93,99)(H,95,108)(H,96,109)(H,97,110)(H,89,100,103)(H,90,101,104)(H,91,102,105)/t44?,46-,47-,48-,52+,53+,54+,64?/m0/s1.

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

N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1678.60 g/mol, XLogP of 10.58, 31 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[4-[[[6-[3-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylpiperidin-2-yl]oxy-2,6-difluoro-5-methoxyphenyl]-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 139456448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).