tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate

C28H33FN6O5 — CID 15604447

IUPACtert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)C(N(C)C(=O)OC(C)(C)C)CCO4)n2)c1
InChIInChI=1S/C28H33FN6O5/c1-28(2,3)40-27(37)35(5)22-11-12-38-23-10-9-18(14-20(22)23)32-25-21(29)15-31-26(34-25)33-17-7-6-8-19(13-17)39-16-24(36)30-4/h6-10,13-15,22H,11-12,16H2,1-5H3,(H,30,36)(H2,31,32,33,34)
InChIKeyFRLFINLFTGZBPP-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.92
Rot. Bonds8

About tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate

tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate (PubChem CID 15604447) has the molecular formula C28H33FN6O5 and a molecular weight of 552.61 g/mol. Its IUPAC name is tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate
PubChem CID15604447
Molecular FormulaC28H33FN6O5
Molecular Weight552.61 g/mol
Exact Mass552.25
IUPAC Nametert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)C(N(C)C(=O)OC(C)(C)C)CCO4)n2)c1
InChIInChI=1S/C28H33FN6O5/c1-28(2,3)40-27(37)35(5)22-11-12-38-23-10-9-18(14-20(22)23)32-25-21(29)15-31-26(34-25)33-17-7-6-8-19(13-17)39-16-24(36)30-4/h6-10,13-15,22H,11-12,16H2,1-5H3,(H,30,36)(H2,31,32,33,34)
InChIKeyFRLFINLFTGZBPP-UHFFFAOYSA-N
XLogP4.92
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 11648621
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
2-[3-[[5-fluoro-4-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 150054466
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174475621
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66759544
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
CID 143861968
[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489146
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate (CID 15604447) is tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)C(N(C)C(=O)OC(C)(C)C)CCO4)n2)c1.
What is the InChIKey of tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate?
The InChIKey is FRLFINLFTGZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5/c1-28(2,3)40-27(37)35(5)22-11-12-38-23-10-9-18(14-20(22)23)32-25-21(29)15-31-26(34-25)33-17-7-6-8-19(13-17)39-16-24(36)30-4/h6-10,13-15,22H,11-12,16H2,1-5H3,(H,30,36)(H2,31,32,33,34).
What are the key properties of tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate?
tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate has a molecular weight of 552.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate is sourced from PubChem (CID 15604447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).