tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate

C23H30N6O3 — CID 142226121

IUPACtert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(Nc2nccc(Nc3cc(C(C)(C)C)[nH]n3)n2)c1
InChIInChI=1S/C23H30N6O3/c1-22(2,3)17-13-19(29-28-17)26-18-10-11-24-21(27-18)25-15-8-7-9-16(12-15)31-14-20(30)32-23(4,5)6/h7-13H,14H2,1-6H3,(H3,24,25,26,27,28,29)
InChIKeyWQMDVVLDPCYCQE-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate

tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate (PubChem CID 142226121) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate
PubChem CID142226121
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Nametert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(Nc2nccc(Nc3cc(C(C)(C)C)[nH]n3)n2)c1
InChIInChI=1S/C23H30N6O3/c1-22(2,3)17-13-19(29-28-17)26-18-10-11-24-21(27-18)25-15-8-7-9-16(12-15)31-14-20(30)32-23(4,5)6/h7-13H,14H2,1-6H3,(H3,24,25,26,27,28,29)
InChIKeyWQMDVVLDPCYCQE-UHFFFAOYSA-N
XLogP4.70
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate with MolForge

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Related Compounds

4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[4-(pyridin-3-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 10111548
tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 59475766
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
CID 169494393
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloropyrimidin-4-amine;4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;methane
CID 159389475
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
N-(3-ethoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80905017
[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanol
CID 23536033
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-fluorophenoxy)acetamide
CID 115589865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate (CID 142226121) is tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(Nc2nccc(Nc3cc(C(C)(C)C)[nH]n3)n2)c1.
What is the InChIKey of tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate?
The InChIKey is WQMDVVLDPCYCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-22(2,3)17-13-19(29-28-17)26-18-10-11-24-21(27-18)25-15-8-7-9-16(12-15)31-14-20(30)32-23(4,5)6/h7-13H,14H2,1-6H3,(H3,24,25,26,27,28,29).
What are the key properties of tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate?
tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate has a molecular weight of 438.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate is sourced from PubChem (CID 142226121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).