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

C31H31N7O3 — CID 68791723

IUPACtert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCCN5)c4)nc4ccccc34)ccc21
InChIInChI=1S/C31H31N7O3/c1-31(2,3)41-30(40)38-26-14-13-22(17-20(26)18-33-38)34-28-23-10-4-5-11-24(23)36-27(37-28)19-8-6-9-21(16-19)35-29(39)25-12-7-15-32-25/h4-6,8-11,13-14,16-18,25,32H,7,12,15H2,1-3H3,(H,35,39)(H,34,36,37)
InChIKeyGXPGISPRKHFOID-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.86
Rot. Bonds5

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

tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 68791723) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
PubChem CID68791723
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Nametert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCCN5)c4)nc4ccccc34)ccc21
InChIInChI=1S/C31H31N7O3/c1-31(2,3)41-30(40)38-26-14-13-22(17-20(26)18-33-38)34-28-23-10-4-5-11-24(23)36-27(37-28)19-8-6-9-21(16-19)35-29(39)25-12-7-15-32-25/h4-6,8-11,13-14,16-18,25,32H,7,12,15H2,1-3H3,(H,35,39)(H,34,36,37)
InChIKeyGXPGISPRKHFOID-UHFFFAOYSA-N
XLogP5.86
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361889
tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361937
tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361858
tert-butyl 5-[[2-[3-[2-oxo-2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 159331298
tert-butyl 5-[[2-[3-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 160982830
tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
CID 141159376
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
tert-butyl 6-[(3-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-8-carbonyl)amino]indazole-1-carboxylate
CID 140654587
tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
CID 88854674
5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 68790415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 68791723) is tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)C5CCCN5)c4)nc4ccccc34)ccc21.
What is the InChIKey of tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The InChIKey is GXPGISPRKHFOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-31(2,3)41-30(40)38-26-14-13-22(17-20(26)18-33-38)34-28-23-10-4-5-11-24(23)36-27(37-28)19-8-6-9-21(16-19)35-29(39)25-12-7-15-32-25/h4-6,8-11,13-14,16-18,25,32H,7,12,15H2,1-3H3,(H,35,39)(H,34,36,37).
What are the key properties of tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 549.64 g/mol, XLogP of 5.86, 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-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 68791723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).