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

C33H36N8O3 — CID 59361937

IUPACtert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCN1CCN(CC(=O)Nc2cccc(-c3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)c4ccccc4n3)c2)CC1
InChIInChI=1S/C33H36N8O3/c1-33(2,3)44-32(43)41-28-13-12-25(19-23(28)20-34-41)36-31-26-10-5-6-11-27(26)37-30(38-31)22-8-7-9-24(18-22)35-29(42)21-40-16-14-39(4)15-17-40/h5-13,18-20H,14-17,21H2,1-4H3,(H,35,42)(H,36,37,38)
InChIKeyBSQSPKPELGVEFV-UHFFFAOYSA-N
MW592.70 g/mol
LogP5.36
Rot. Bonds6

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

tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 59361937) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
PubChem CID59361937
Molecular FormulaC33H36N8O3
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Nametert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
SMILESCN1CCN(CC(=O)Nc2cccc(-c3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)c4ccccc4n3)c2)CC1
InChIInChI=1S/C33H36N8O3/c1-33(2,3)44-32(43)41-28-13-12-25(19-23(28)20-34-41)36-31-26-10-5-6-11-27(26)37-30(38-31)22-8-7-9-24(18-22)35-29(42)21-40-16-14-39(4)15-17-40/h5-13,18-20H,14-17,21H2,1-4H3,(H,35,42)(H,36,37,38)
InChIKeyBSQSPKPELGVEFV-UHFFFAOYSA-N
XLogP5.36
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate with MolForge

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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-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 68791723
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-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 160982830
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
5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 68790415
tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
CID 141159376
N-[3-[4-[(1-methylindazol-5-yl)amino]quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 163830669
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 11950701
tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361974
2-(4-methylpiperazin-1-yl)-N-[4-[[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]phenyl]acetamide
CID 134132979
tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
CID 88854674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 59361937) is tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is CN1CCN(CC(=O)Nc2cccc(-c3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)c4ccccc4n3)c2)CC1.
What is the InChIKey of tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
The InChIKey is BSQSPKPELGVEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-33(2,3)44-32(43)41-28-13-12-25(19-23(28)20-34-41)36-31-26-10-5-6-11-27(26)37-30(38-31)22-8-7-9-24(18-22)35-29(42)21-40-16-14-39(4)15-17-40/h5-13,18-20H,14-17,21H2,1-4H3,(H,35,42)(H,36,37,38).
What are the key properties of tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 592.70 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 59361937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).