N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide

C29H28N6O2S — CID 67055869

IUPACN-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C29H28N6O2S/c1-29(2,3)35-38(36,37)23-16-21(17-30-19-23)27-33-25-14-9-13-24(20-10-5-4-6-11-20)26(25)28(34-27)32-18-22-12-7-8-15-31-22/h4-17,19,35H,18H2,1-3H3,(H,32,33,34)
InChIKeyUURAAYKCVRAPBW-UHFFFAOYSA-N
MW524.65 g/mol
LogP5.44
Rot. Bonds7

About N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide

N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide (PubChem CID 67055869) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide
PubChem CID67055869
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC NameN-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C29H28N6O2S/c1-29(2,3)35-38(36,37)23-16-21(17-30-19-23)27-33-25-14-9-13-24(20-10-5-4-6-11-20)26(25)28(34-27)32-18-22-12-7-8-15-31-22/h4-17,19,35H,18H2,1-3H3,(H,32,33,34)
InChIKeyUURAAYKCVRAPBW-UHFFFAOYSA-N
XLogP5.44
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide (CID 67055869) is N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.
What is the InChIKey of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide?
The InChIKey is UURAAYKCVRAPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-29(2,3)35-38(36,37)23-16-21(17-30-19-23)27-33-25-14-9-13-24(20-10-5-4-6-11-20)26(25)28(34-27)32-18-22-12-7-8-15-31-22/h4-17,19,35H,18H2,1-3H3,(H,32,33,34).
What are the key properties of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide has a molecular weight of 524.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 67055869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).