tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

C41H50N8O6 — CID 177195456

IUPACtert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncc(Nc3ncc(C)cn3)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
InChIInChI=1S/C41H50N8O6/c1-24-19-44-39(45-20-24)46-31-22-43-37(42-21-27-12-13-29(51-8)17-33(27)53-10)35-30(31)18-34(47-38(35)54-36-25(2)11-14-32(52-9)26(36)3)49-16-15-28(23-49)48(7)40(50)55-41(4,5)6/h11-14,17-20,22,28H,15-16,21,23H2,1-10H3,(H,42,43)(H,44,45,46)/t28-/m1/s1
InChIKeyBUNJDIGTUXOYKM-MUUNZHRXSA-N
MW750.90 g/mol
LogP7.96
Rot. Bonds12

About tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 177195456) has the molecular formula C41H50N8O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID177195456
Molecular FormulaC41H50N8O6
Molecular Weight750.90 g/mol
Exact Mass750.39
IUPAC Nametert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncc(Nc3ncc(C)cn3)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
InChIInChI=1S/C41H50N8O6/c1-24-19-44-39(45-20-24)46-31-22-43-37(42-21-27-12-13-29(51-8)17-33(27)53-10)35-30(31)18-34(47-38(35)54-36-25(2)11-14-32(52-9)26(36)3)49-16-15-28(23-49)48(7)40(50)55-41(4,5)6/h11-14,17-20,22,28H,15-16,21,23H2,1-10H3,(H,42,43)(H,44,45,46)/t28-/m1/s1
InChIKeyBUNJDIGTUXOYKM-MUUNZHRXSA-N
XLogP7.96
TPSA145.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

1-~{Tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 138376595
2-[2-[(2,4-dimethoxyphenyl)methylamino]-4-fluoroanilino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59727009
(R)-2-(2-(2,4-dimethoxybenzylamino)-4-fluorophenylamino)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 66970763
ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 86610708
tert-butyl (2R)-2-[[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-ethoxyquinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 86643125
(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 90728243
(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 90947819
4-[7-Fluoro-8-[2-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxamide
CID 117892656
Tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 118102244
tert-butyl (3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 118102328
N-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]acetamide
CID 122585077
Tert-butyl 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 123855315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 177195456) is tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(CNc2ncc(Nc3ncc(C)cn3)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BUNJDIGTUXOYKM-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H50N8O6/c1-24-19-44-39(45-20-24)46-31-22-43-37(42-21-27-12-13-29(51-8)17-33(27)53-10)35-30(31)18-34(47-38(35)54-36-25(2)11-14-32(52-9)26(36)3)49-16-15-28(23-49)48(7)40(50)55-41(4,5)6/h11-14,17-20,22,28H,15-16,21,23H2,1-10H3,(H,42,43)(H,44,45,46)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 750.90 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-[(5-methylpyrimidin-2-yl)amino]-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177195456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).