tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate

C16H17N5O2 — CID 172532327

IUPACtert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(-c3ccnc(N)n3)ccc21
InChIInChI=1S/C16H17N5O2/c1-16(2,3)23-15(22)21-13-5-4-10(8-11(13)9-19-21)12-6-7-18-14(17)20-12/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyBZJPLQGMGCAEOK-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate

tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate (PubChem CID 172532327) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
PubChem CID172532327
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(-c3ccnc(N)n3)ccc21
InChIInChI=1S/C16H17N5O2/c1-16(2,3)23-15(22)21-13-5-4-10(8-11(13)9-19-21)12-6-7-18-14(17)20-12/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyBZJPLQGMGCAEOK-UHFFFAOYSA-N
XLogP2.86
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
CID 53418182
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate
CID 168585602
tert-butyl 5-chlorosulfonylpyrazolo[3,4-c]pyridine-1-carboxylate
CID 177099779
dimethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389977
tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate
CID 166810327
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683401
tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683264
CID 162683375
CID 162683375
tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
CID 54533813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate (CID 172532327) is tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(-c3ccnc(N)n3)ccc21.
What is the InChIKey of tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate?
The InChIKey is BZJPLQGMGCAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-16(2,3)23-15(22)21-13-5-4-10(8-11(13)9-19-21)12-6-7-18-14(17)20-12/h4-9H,1-3H3,(H2,17,18,20).
What are the key properties of tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate?
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 172532327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).