tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde

C58H49N11O5S — CID 160780735

IUPACtert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
SMILESCC(C)(C)OC(=O)NS(=O)(=O)/C=C/c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C32H30N6O4S.C26H19N5O/c1-32(2,3)42-31(39)38-43(40,41)17-15-22-18-24(20-33-19-22)29-36-27-14-9-13-26(23-10-5-4-6-11-23)28(27)30(37-29)35-21-25-12-7-8-16-34-25;32-17-18-13-20(15-27-14-18)25-30-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(31-25)29-16-21-9-4-5-12-28-21/h4-20H,21H2,1-3H3,(H,38,39)(H,35,36,37);1-15,17H,16H2,(H,29,30,31)/b17-15+;
InChIKeySANRHBFFCRJRCI-INTLEYBYSA-N
MW1012.17 g/mol
LogP11.37
Rot. Bonds14

About tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde

tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde (PubChem CID 160780735) has the molecular formula C58H49N11O5S and a molecular weight of 1012.17 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
PubChem CID160780735
Molecular FormulaC58H49N11O5S
Molecular Weight1012.17 g/mol
Exact Mass1011.36
IUPAC Nametert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
SMILESCC(C)(C)OC(=O)NS(=O)(=O)/C=C/c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C32H30N6O4S.C26H19N5O/c1-32(2,3)42-31(39)38-43(40,41)17-15-22-18-24(20-33-19-22)29-36-27-14-9-13-26(23-10-5-4-6-11-23)28(27)30(37-29)35-21-25-12-7-8-16-34-25;32-17-18-13-20(15-27-14-18)25-30-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(31-25)29-16-21-9-4-5-12-28-21/h4-20H,21H2,1-3H3,(H,38,39)(H,35,36,37);1-15,17H,16H2,(H,29,30,31)/b17-15+;
InChIKeySANRHBFFCRJRCI-INTLEYBYSA-N
XLogP11.37
TPSA216.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.17
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
The IUPAC name of tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde (CID 160780735) is tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
The canonical SMILES for tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde is CC(C)(C)OC(=O)NS(=O)(=O)/C=C/c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.
What is the InChIKey of tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
The InChIKey is SANRHBFFCRJRCI-INTLEYBYSA-N. The full InChI is InChI=1S/C32H30N6O4S.C26H19N5O/c1-32(2,3)42-31(39)38-43(40,41)17-15-22-18-24(20-33-19-22)29-36-27-14-9-13-26(23-10-5-4-6-11-23)28(27)30(37-29)35-21-25-12-7-8-16-34-25;32-17-18-13-20(15-27-14-18)25-30-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(31-25)29-16-21-9-4-5-12-28-21/h4-20H,21H2,1-3H3,(H,38,39)(H,35,36,37);1-15,17H,16H2,(H,29,30,31)/b17-15+;.
What are the key properties of tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde?
tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde has a molecular weight of 1012.17 g/mol, XLogP of 11.37, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 160780735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).