tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine

C23H20Cl3N7O2 — CID 159108788

IUPACtert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)OC(=O)c1cccc(Nc2cc(Cl)nc3ccnn23)c1.Clc1cc(Cl)n2nccc2n1
InChIInChI=1S/C17H17ClN4O2.C6H3Cl2N3/c1-17(2,3)24-16(23)11-5-4-6-12(9-11)20-15-10-13(18)21-14-7-8-19-22(14)15;7-4-3-5(8)11-6(10-4)1-2-9-11/h4-10,20H,1-3H3;1-3H
InChIKeyKEFIJMZUNWAOAE-UHFFFAOYSA-N
MW532.82 g/mol
LogP6.12
Rot. Bonds3

About tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine

tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine (PubChem CID 159108788) has the molecular formula C23H20Cl3N7O2 and a molecular weight of 532.82 g/mol. Its IUPAC name is tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nametert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine
PubChem CID159108788
Molecular FormulaC23H20Cl3N7O2
Molecular Weight532.82 g/mol
Exact Mass531.07
IUPAC Nametert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)OC(=O)c1cccc(Nc2cc(Cl)nc3ccnn23)c1.Clc1cc(Cl)n2nccc2n1
InChIInChI=1S/C17H17ClN4O2.C6H3Cl2N3/c1-17(2,3)24-16(23)11-5-4-6-12(9-11)20-15-10-13(18)21-14-7-8-19-22(14)15;7-4-3-5(8)11-6(10-4)1-2-9-11/h4-10,20H,1-3H3;1-3H
InChIKeyKEFIJMZUNWAOAE-UHFFFAOYSA-N
XLogP6.12
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 58314302
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
methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59764217
tert-butyl 3-(ethylamino)benzoate
CID 18375541
5-chloro-N-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58938401
5-chloro-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 23131907
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386207
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine?
The IUPAC name of tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine (CID 159108788) is tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine is CC(C)(C)OC(=O)c1cccc(Nc2cc(Cl)nc3ccnn23)c1.Clc1cc(Cl)n2nccc2n1.
What is the InChIKey of tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine?
The InChIKey is KEFIJMZUNWAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2.C6H3Cl2N3/c1-17(2,3)24-16(23)11-5-4-6-12(9-11)20-15-10-13(18)21-14-7-8-19-22(14)15;7-4-3-5(8)11-6(10-4)1-2-9-11/h4-10,20H,1-3H3;1-3H.
What are the key properties of tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine?
tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine has a molecular weight of 532.82 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate;5,7-dichloropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 159108788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).