[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate

C20H18FN7O4 — CID 174489146

IUPAC[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
SMILESCNC(=O)OCOc1cccc(Nc2ncc(F)c(Nc3ccc4c(n3)N=CCO4)n2)c1
InChIInChI=1S/C20H18FN7O4/c1-22-20(29)32-11-31-13-4-2-3-12(9-13)25-19-24-10-14(21)17(28-19)26-16-6-5-15-18(27-16)23-7-8-30-15/h2-7,9-10H,8,11H2,1H3,(H,22,29)(H2,24,25,26,27,28)
InChIKeyCBIGHNIPGCRBHW-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.28
Rot. Bonds7

About [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate

[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate (PubChem CID 174489146) has the molecular formula C20H18FN7O4 and a molecular weight of 439.41 g/mol. Its IUPAC name is [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
PubChem CID174489146
Molecular FormulaC20H18FN7O4
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Name[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
SMILESCNC(=O)OCOc1cccc(Nc2ncc(F)c(Nc3ccc4c(n3)N=CCO4)n2)c1
InChIInChI=1S/C20H18FN7O4/c1-22-20(29)32-11-31-13-4-2-3-12(9-13)25-19-24-10-14(21)17(28-19)26-16-6-5-15-18(27-16)23-7-8-30-15/h2-7,9-10H,8,11H2,1H3,(H,22,29)(H2,24,25,26,27,28)
InChIKeyCBIGHNIPGCRBHW-UHFFFAOYSA-N
XLogP3.28
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
2-[3-[[5-fluoro-4-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 150054466
3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol
CID 66759945
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
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)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66759544
2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 11648621
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
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
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617

Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
The IUPAC name of [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate (CID 174489146) is [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate.
What is the SMILES notation for [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
The canonical SMILES for [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate is CNC(=O)OCOc1cccc(Nc2ncc(F)c(Nc3ccc4c(n3)N=CCO4)n2)c1.
What is the InChIKey of [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
The InChIKey is CBIGHNIPGCRBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O4/c1-22-20(29)32-11-31-13-4-2-3-12(9-13)25-19-24-10-14(21)17(28-19)26-16-6-5-15-18(27-16)23-7-8-30-15/h2-7,9-10H,8,11H2,1H3,(H,22,29)(H2,24,25,26,27,28).
What are the key properties of [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate has a molecular weight of 439.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate is sourced from PubChem (CID 174489146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).