1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea

C19H27FN6O2 — CID 158598727

IUPAC1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea
SMILESCC[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)NC(C)(C)C)c2)ncc1F
InChIInChI=1S/C19H27FN6O2/c1-5-12(11-27)22-16-15(20)10-21-17(25-16)23-13-7-6-8-14(9-13)24-18(28)26-19(2,3)4/h6-10,12,27H,5,11H2,1-4H3,(H2,24,26,28)(H2,21,22,23,25)/t12-/m0/s1
InChIKeyZFDYCXSUCQMXFR-LBPRGKRZSA-N
MW390.46 g/mol
LogP3.46
Rot. Bonds7

About 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea

1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea (PubChem CID 158598727) has the molecular formula C19H27FN6O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea
PubChem CID158598727
Molecular FormulaC19H27FN6O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Name1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea
SMILESCC[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)NC(C)(C)C)c2)ncc1F
InChIInChI=1S/C19H27FN6O2/c1-5-12(11-27)22-16-15(20)10-21-17(25-16)23-13-7-6-8-14(9-13)24-18(28)26-19(2,3)4/h6-10,12,27H,5,11H2,1-4H3,(H2,24,26,28)(H2,21,22,23,25)/t12-/m0/s1
InChIKeyZFDYCXSUCQMXFR-LBPRGKRZSA-N
XLogP3.46
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide
CID 46911236
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide
CID 46937770
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea
CID 46937827
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 58891120
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 15603966
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-(tert-butylcarbamoylamino)phenyl]-2-methylpropanamide
CID 78894521

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea (CID 158598727) is 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea is CC[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)NC(C)(C)C)c2)ncc1F.
What is the InChIKey of 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea?
The InChIKey is ZFDYCXSUCQMXFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27FN6O2/c1-5-12(11-27)22-16-15(20)10-21-17(25-16)23-13-7-6-8-14(9-13)24-18(28)26-19(2,3)4/h6-10,12,27H,5,11H2,1-4H3,(H2,24,26,28)(H2,21,22,23,25)/t12-/m0/s1.
What are the key properties of 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea?
1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 390.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 158598727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).