tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate

C23H28N6O2S — CID 59611736

IUPACtert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)OC(C)(C)C)cc3)n2)n[nH]1
InChIInChI=1S/C23H28N6O2S/c1-15-12-19(28-27-15)24-18-14-20(29-10-5-11-29)26-22(25-18)32-17-8-6-16(7-9-17)13-21(30)31-23(2,3)4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,24,25,26,27,28)
InChIKeySXDISXJDIRONOV-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate

tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate (PubChem CID 59611736) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate
PubChem CID59611736
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Nametert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)OC(C)(C)C)cc3)n2)n[nH]1
InChIInChI=1S/C23H28N6O2S/c1-15-12-19(28-27-15)24-18-14-20(29-10-5-11-29)26-22(25-18)32-17-8-6-16(7-9-17)13-21(30)31-23(2,3)4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,24,25,26,27,28)
InChIKeySXDISXJDIRONOV-UHFFFAOYSA-N
XLogP4.50
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorothiophen-2-yl)ethanone
CID 59611822
2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-dichlorophenyl)ethanone
CID 59611831
2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)ethanone
CID 59611788
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 59420712
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 59420752
1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 59611760
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen
CID 158850369
methane;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-(3-fluoro-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 160715733
1-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 160621918
4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide
CID 68868687
1-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]propan-2-one
CID 160644388
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide
CID 16719224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate (CID 59611736) is tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)OC(C)(C)C)cc3)n2)n[nH]1.
What is the InChIKey of tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate?
The InChIKey is SXDISXJDIRONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15-12-19(28-27-15)24-18-14-20(29-10-5-11-29)26-22(25-18)32-17-8-6-16(7-9-17)13-21(30)31-23(2,3)4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,24,25,26,27,28).
What are the key properties of tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate?
tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate has a molecular weight of 452.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 59611736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).