tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

C23H22ClN5O2 — CID 58314302

IUPACtert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3ccnn23)c1
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)15-6-4-8-17(12-15)27-21-14-19(28-20-10-11-25-29(20)21)26-18-9-5-7-16(24)13-18/h4-14,27H,1-3H3,(H,26,28)
InChIKeyDKWPWGZYBJQPPB-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (PubChem CID 58314302) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
PubChem CID58314302
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Nametert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3ccnn23)c1
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)15-6-4-8-17(12-15)27-21-14-19(28-20-10-11-25-29(20)21)26-18-9-5-7-16(24)13-18/h4-14,27H,1-3H3,(H,26,28)
InChIKeyDKWPWGZYBJQPPB-UHFFFAOYSA-N
XLogP5.83
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate with MolForge

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Related Compounds

tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine
CID 159108788
5-chloro-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11460143
tert-butyl 3-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]benzoate
CID 151779128
ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate
CID 70832774
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate
CID 159731415
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-(ethylamino)benzoate
CID 18375541
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
tert-butyl 2-imidazo[1,2-b]pyridazin-3-ylpyridine-4-carboxylate
CID 139447993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The IUPAC name of tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (CID 58314302) is tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The canonical SMILES for tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is CC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3ccnn23)c1.
What is the InChIKey of tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The InChIKey is DKWPWGZYBJQPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-23(2,3)31-22(30)15-6-4-8-17(12-15)27-21-14-19(28-20-10-11-25-29(20)21)26-18-9-5-7-16(24)13-18/h4-14,27H,1-3H3,(H,26,28).
What are the key properties of tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate has a molecular weight of 435.92 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is sourced from PubChem (CID 58314302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).