2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C17H17FN6O2 — CID 174475621

IUPAC2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nn3cccc3)n2)c1
InChIInChI=1S/C17H17FN6O2/c1-19-15(25)11-26-13-6-4-5-12(9-13)21-17-20-10-14(18)16(22-17)23-24-7-2-3-8-24/h2-10H,11H2,1H3,(H,19,25)(H2,20,21,22,23)
InChIKeyPECMPGMEZYDJPO-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.16
Rot. Bonds7

About 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 174475621) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID174475621
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nn3cccc3)n2)c1
InChIInChI=1S/C17H17FN6O2/c1-19-15(25)11-26-13-6-4-5-12(9-13)21-17-20-10-14(18)16(22-17)23-24-7-2-3-8-24/h2-10H,11H2,1H3,(H,19,25)(H2,20,21,22,23)
InChIKeyPECMPGMEZYDJPO-UHFFFAOYSA-N
XLogP2.16
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[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-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 150054466
2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 11648621
N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
CID 143861968
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
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
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
4-N-(4-ethoxycyclohexyl)-2-N-(3-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 91023038
[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489146

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 174475621) is 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nn3cccc3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is PECMPGMEZYDJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-19-15(25)11-26-13-6-4-5-12(9-13)21-17-20-10-14(18)16(22-17)23-24-7-2-3-8-24/h2-10H,11H2,1H3,(H,19,25)(H2,20,21,22,23).
What are the key properties of 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 356.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 174475621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).