tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate

C21H22FN5O3 — CID 155926735

IUPACtert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C21H22FN5O3/c1-21(2,3)30-20(29)26-14-7-4-6-13(10-14)25-19-23-12-17(22)18(27-19)24-15-8-5-9-16(28)11-15/h4-12,28H,1-3H3,(H,26,29)(H2,23,24,25,27)
InChIKeyPBNZAERCLKFVHE-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate

tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate (PubChem CID 155926735) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
PubChem CID155926735
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Nametert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C21H22FN5O3/c1-21(2,3)30-20(29)26-14-7-4-6-13(10-14)25-19-23-12-17(22)18(27-19)24-15-8-5-9-16(28)11-15/h4-12,28H,1-3H3,(H,26,29)(H2,23,24,25,27)
InChIKeyPBNZAERCLKFVHE-UHFFFAOYSA-N
XLogP5.16
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
CID 176883769
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate (CID 155926735) is tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate?
The InChIKey is PBNZAERCLKFVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-21(2,3)30-20(29)26-14-7-4-6-13(10-14)25-19-23-12-17(22)18(27-19)24-15-8-5-9-16(28)11-15/h4-12,28H,1-3H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate?
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate has a molecular weight of 411.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 155926735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).