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

C53H55Cl2F2N13O8 — CID 139456627

IUPACN-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCCn4cc(CNc5nc(-c6c(F)c(OC)cc(OC)c6F)cc6cnc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(CC)c2n1
InChIInChI=1S/C53H55Cl2F2N13O8/c1-7-30-49-28(22-59-52(68-49)66-35-25-76-13-10-31(35)63-41(71)8-2)16-33(62-30)43-45(54)37(73-4)18-38(46(43)55)78-15-12-70-24-27(21-61-70)20-58-51-50-29(17-34(65-51)44-47(56)39(74-5)19-40(75-6)48(44)57)23-60-53(69-50)67-36-26-77-14-11-32(36)64-42(72)9-3/h8-9,16-19,21-24,31-32,35-36H,2-3,7,10-15,20,25-26H2,1,4-6H3,(H,58,65)(H,63,71)(H,64,72)(H,59,66,68)(H,60,67,69)/t31-,32-,35+,36+/m0/s1
InChIKeyZYXGLOAISXWOFI-BSTNIHDZSA-N
MW1111.01 g/mol
LogP7.50
Rot. Bonds21

About N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]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-(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]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 139456627) has the molecular formula C53H55Cl2F2N13O8 and a molecular weight of 1111.01 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]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 NameN-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID139456627
Molecular FormulaC53H55Cl2F2N13O8
Molecular Weight1111.01 g/mol
Exact Mass1109.36
IUPAC NameN-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCCn4cc(CNc5nc(-c6c(F)c(OC)cc(OC)c6F)cc6cnc(N[C@@H]7COCC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(CC)c2n1
InChIInChI=1S/C53H55Cl2F2N13O8/c1-7-30-49-28(22-59-52(68-49)66-35-25-76-13-10-31(35)63-41(71)8-2)16-33(62-30)43-45(54)37(73-4)18-38(46(43)55)78-15-12-70-24-27(21-61-70)20-58-51-50-29(17-34(65-51)44-47(56)39(74-5)19-40(75-6)48(44)57)23-60-53(69-50)67-36-26-77-14-11-32(36)64-42(72)9-3/h8-9,16-19,21-24,31-32,35-36H,2-3,7,10-15,20,25-26H2,1,4-6H3,(H,58,65)(H,63,71)(H,64,72)(H,59,66,68)(H,60,67,69)/t31-,32-,35+,36+/m0/s1
InChIKeyZYXGLOAISXWOFI-BSTNIHDZSA-N
XLogP7.50
TPSA244.83 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.01
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide with MolForge

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Related Compounds

1-((2R,6S)-4-(3-(4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-((2,2-di-fluoroethyl)amino)-[1,2,4]triazolo[1',5': 1,6]pyrido[2,3-d]pyrimidin-2-yl)pro-pyl)-2,6-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 152326164
N-(4-((6-(2-chloro-3,5-dimethoxy-phenyl)-2-((2-morpholinoethyl) amino)-[1,2,4]triazolo[4',3':1,6] pyrido[2,3-d]pyrimidin-9-yl)ethyl) phenyl)acrylamide
CID 142413894
US11267815, Example 7
CID 148634786
US11267815, Example 6
CID 155108505
US11267815, Example 11
CID 155259873
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
CID 177374705
N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]prop-2-enamide
CID 142413814
N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]phenyl]prop-2-enamide
CID 142413831
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 118041428
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 118041429
N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-5-fluoroquinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 123624823
N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide
CID 123792155

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]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-(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]methyl]pyrazol-1-yl]ethoxy]-5-methoxyphenyl]-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 139456627) is N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]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-(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]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-(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]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(OC)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-(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]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 ZYXGLOAISXWOFI-BSTNIHDZSA-N. The full InChI is InChI=1S/C53H55Cl2F2N13O8/c1-7-30-49-28(22-59-52(68-49)66-35-25-76-13-10-31(35)63-41(71)8-2)16-33(62-30)43-45(54)37(73-4)18-38(46(43)55)78-15-12-70-24-27(21-61-70)20-58-51-50-29(17-34(65-51)44-47(56)39(74-5)19-40(75-6)48(44)57)23-60-53(69-50)67-36-26-77-14-11-32(36)64-42(72)9-3/h8-9,16-19,21-24,31-32,35-36H,2-3,7,10-15,20,25-26H2,1,4-6H3,(H,58,65)(H,63,71)(H,64,72)(H,59,66,68)(H,60,67,69)/t31-,32-,35+,36+/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]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-(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]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 1111.01 g/mol, XLogP of 7.50, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[6-[2,6-dichloro-3-[2-[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]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 139456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).