2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C24H23FN6O4 — CID 11648621

IUPAC2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C3CC3)O4)n2)c1
InChIInChI=1S/C24H23FN6O4/c1-26-20(32)12-34-16-4-2-3-14(9-16)29-24-27-11-17(25)22(31-24)28-15-7-8-19-18(10-15)30-23(33)21(35-19)13-5-6-13/h2-4,7-11,13,21H,5-6,12H2,1H3,(H,26,32)(H,30,33)(H2,27,28,29,31)
InChIKeyGEGVVBNSDBDJGO-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.34
Rot. Bonds8

About 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 11648621) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID11648621
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C3CC3)O4)n2)c1
InChIInChI=1S/C24H23FN6O4/c1-26-20(32)12-34-16-4-2-3-14(9-16)29-24-27-11-17(25)22(31-24)28-15-7-8-19-18(10-15)30-23(33)21(35-19)13-5-6-13/h2-4,7-11,13,21H,5-6,12H2,1H3,(H,26,32)(H,30,33)(H2,27,28,29,31)
InChIKeyGEGVVBNSDBDJGO-UHFFFAOYSA-N
XLogP3.34
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174475621
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
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
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
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
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 11648621) is 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C3CC3)O4)n2)c1.
What is the InChIKey of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is GEGVVBNSDBDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-26-20(32)12-34-16-4-2-3-14(9-16)29-24-27-11-17(25)22(31-24)28-15-7-8-19-18(10-15)30-23(33)21(35-19)13-5-6-13/h2-4,7-11,13,21H,5-6,12H2,1H3,(H,26,32)(H,30,33)(H2,27,28,29,31).
What are the key properties of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 478.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 11648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).