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

C32H32N6O4S — CID 146266400

IUPACtert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)CCc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C32H32N6O4S/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/h4-14,16,18-20H,15,17,21H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeyDWLPZFJEKLJYDN-UHFFFAOYSA-N
MW596.71 g/mol
LogP5.76
Rot. Bonds9

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

tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate (PubChem CID 146266400) has the molecular formula C32H32N6O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate
PubChem CID146266400
Molecular FormulaC32H32N6O4S
Molecular Weight596.71 g/mol
Exact Mass596.22
IUPAC Nametert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)CCc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C32H32N6O4S/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/h4-14,16,18-20H,15,17,21H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeyDWLPZFJEKLJYDN-UHFFFAOYSA-N
XLogP5.76
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 55.76
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]ethylsulfonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate (CID 146266400) is tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)CCc1cncc(-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]ethylsulfonyl]carbamate?
The InChIKey is DWLPZFJEKLJYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4S/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/h4-14,16,18-20H,15,17,21H2,1-3H3,(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]ethylsulfonyl]carbamate?
tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate has a molecular weight of 596.71 g/mol, XLogP of 5.76, 9 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]ethylsulfonyl]carbamate is sourced from PubChem (CID 146266400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).