N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C57H62Cl2F2N10O10 — CID 135180089

IUPACN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)CCO4)c3F)cc2cn1
InChIInChI=1S/C57H62Cl2F2N10O10/c1-8-48(72)66-40-27-77-25-38(40)64-46-16-34-31(20-62-46)14-36(50-52(58)42(74-5)18-43(75-6)53(50)59)68-56(34)70-11-13-79-33(24-70)10-12-80-45-19-44(76-7)54(60)51(55(45)61)37-15-32-21-63-47(65-39-26-78-28-41(39)67-49(73)9-2)17-35(32)57(69-37)71-22-29(3)81-30(4)23-71/h8-9,14-21,29-30,33,38-41H,1-2,10-13,22-28H2,3-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t29?,30?,33?,38-,39-,40+,41+/m1/s1
InChIKeyWZAPWSQGAPCLSQ-DHZWJAQYSA-N
MW1156.08 g/mol
LogP7.77
Rot. Bonds19

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180089) has the molecular formula C57H62Cl2F2N10O10 and a molecular weight of 1156.08 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180089
Molecular FormulaC57H62Cl2F2N10O10
Molecular Weight1156.08 g/mol
Exact Mass1154.40
IUPAC NameN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)CCO4)c3F)cc2cn1
InChIInChI=1S/C57H62Cl2F2N10O10/c1-8-48(72)66-40-27-77-25-38(40)64-46-16-34-31(20-62-46)14-36(50-52(58)42(74-5)18-43(75-6)53(50)59)68-56(34)70-11-13-79-33(24-70)10-12-80-45-19-44(76-7)54(60)51(55(45)61)37-15-32-21-63-47(65-39-26-78-28-41(39)67-49(73)9-2)17-35(32)57(69-37)71-22-29(3)81-30(4)23-71/h8-9,14-21,29-30,33,38-41H,1-2,10-13,22-28H2,3-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t29?,30?,33?,38-,39-,40+,41+/m1/s1
InChIKeyWZAPWSQGAPCLSQ-DHZWJAQYSA-N
XLogP7.77
TPSA214.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.08
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180089) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(C)OC(C)C3)nc(-c3c(F)c(OC)cc(OCCC4CN(c5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)cc56)CCO4)c3F)cc2cn1.
What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is WZAPWSQGAPCLSQ-DHZWJAQYSA-N. The full InChI is InChI=1S/C57H62Cl2F2N10O10/c1-8-48(72)66-40-27-77-25-38(40)64-46-16-34-31(20-62-46)14-36(50-52(58)42(74-5)18-43(75-6)53(50)59)68-56(34)70-11-13-79-33(24-70)10-12-80-45-19-44(76-7)54(60)51(55(45)61)37-15-32-21-63-47(65-39-26-78-28-41(39)67-49(73)9-2)17-35(32)57(69-37)71-22-29(3)81-30(4)23-71/h8-9,14-21,29-30,33,38-41H,1-2,10-13,22-28H2,3-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t29?,30?,33?,38-,39-,40+,41+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1156.08 g/mol, XLogP of 7.77, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).