2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide

C28H24N6O3S — CID 51030364

IUPAC2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide
SMILESNC(=O)CS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C28H24N6O3S/c29-25(35)18-38(36,37)17-19-13-21(15-30-14-19)27-33-24-11-6-10-23(20-7-2-1-3-8-20)26(24)28(34-27)32-16-22-9-4-5-12-31-22/h1-15H,16-18H2,(H2,29,35)(H,32,33,34)
InChIKeyPDIQUSOLRPLOGI-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.77
Rot. Bonds9

About 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide

2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide (PubChem CID 51030364) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide
PubChem CID51030364
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide
SMILESNC(=O)CS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C28H24N6O3S/c29-25(35)18-38(36,37)17-19-13-21(15-30-14-19)27-33-24-11-6-10-23(20-7-2-1-3-8-20)26(24)28(34-27)32-16-22-9-4-5-12-31-22/h1-15H,16-18H2,(H2,29,35)(H,32,33,34)
InChIKeyPDIQUSOLRPLOGI-UHFFFAOYSA-N
XLogP3.77
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
The IUPAC name of 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide (CID 51030364) is 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide.
What is the SMILES notation for 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
The canonical SMILES for 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide is NC(=O)CS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.
What is the InChIKey of 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
The InChIKey is PDIQUSOLRPLOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c29-25(35)18-38(36,37)17-19-13-21(15-30-14-19)27-33-24-11-6-10-23(20-7-2-1-3-8-20)26(24)28(34-27)32-16-22-9-4-5-12-31-22/h1-15H,16-18H2,(H2,29,35)(H,32,33,34).
What are the key properties of 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide has a molecular weight of 524.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide is sourced from PubChem (CID 51030364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).