tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

C32H33N7O3 — CID 59361889

IUPACtert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCNCC5)c4)nc4ccccc34)ccc21
InChIInChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)39-27-12-11-24(18-22(27)19-34-39)35-29-25-9-4-5-10-26(25)37-28(38-29)21-7-6-8-23(17-21)36-30(40)20-13-15-33-16-14-20/h4-12,17-20,33H,13-16H2,1-3H3,(H,36,40)(H,35,37,38)
InChIKeyVEHBFRDRYWSFNE-UHFFFAOYSA-N
MW563.66 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 59361889) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
PubChem CID59361889
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Nametert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCNCC5)c4)nc4ccccc34)ccc21
InChIInChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)39-27-12-11-24(18-22(27)19-34-39)35-29-25-9-4-5-10-26(25)37-28(38-29)21-7-6-8-23(17-21)36-30(40)20-13-15-33-16-14-20/h4-12,17-20,33H,13-16H2,1-3H3,(H,36,40)(H,35,37,38)
InChIKeyVEHBFRDRYWSFNE-UHFFFAOYSA-N
XLogP6.11
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 59361889) is tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCNCC5)c4)nc4ccccc34)ccc21.
What is the InChIKey of tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The InChIKey is VEHBFRDRYWSFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)39-27-12-11-24(18-22(27)19-34-39)35-29-25-9-4-5-10-26(25)37-28(38-29)21-7-6-8-23(17-21)36-30(40)20-13-15-33-16-14-20/h4-12,17-20,33H,13-16H2,1-3H3,(H,36,40)(H,35,37,38).
What are the key properties of tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 59361889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).