tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate

C32H30N6O4S — CID 70664312

IUPACtert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)C=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C32H30N6O4S/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/h4-20H,21H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeySULLUMQUIHDZSE-UHFFFAOYSA-N
MW594.70 g/mol
LogP6.19
Rot. Bonds8

About tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate

tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate (PubChem CID 70664312) has the molecular formula C32H30N6O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate
PubChem CID70664312
Molecular FormulaC32H30N6O4S
Molecular Weight594.70 g/mol
Exact Mass594.20
IUPAC Nametert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)C=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C32H30N6O4S/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/h4-20H,21H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeySULLUMQUIHDZSE-UHFFFAOYSA-N
XLogP6.19
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate (CID 70664312) is tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)C=Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.
What is the InChIKey of tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate?
The InChIKey is SULLUMQUIHDZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O4S/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/h4-20H,21H2,1-3H3,(H,38,39)(H,35,36,37).
What are the key properties of tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate?
tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate has a molecular weight of 594.70 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate is sourced from PubChem (CID 70664312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).