2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide

C28H24N6O3S — CID 67055895

IUPAC2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide
SMILESCN(c1ccccn1)c1nc(-c2cncc(CS(=O)(=O)CC(N)=O)c2)nc2cccc(-c3ccccc3)c12
InChIInChI=1S/C28H24N6O3S/c1-34(25-12-5-6-13-31-25)28-26-22(20-8-3-2-4-9-20)10-7-11-23(26)32-27(33-28)21-14-19(15-30-16-21)17-38(36,37)18-24(29)35/h2-16H,17-18H2,1H3,(H2,29,35)
InChIKeyGBJJDVIOEXJTEK-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.92
Rot. Bonds8

About 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide

2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide (PubChem CID 67055895) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide
PubChem CID67055895
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide
SMILESCN(c1ccccn1)c1nc(-c2cncc(CS(=O)(=O)CC(N)=O)c2)nc2cccc(-c3ccccc3)c12
InChIInChI=1S/C28H24N6O3S/c1-34(25-12-5-6-13-31-25)28-26-22(20-8-3-2-4-9-20)10-7-11-23(26)32-27(33-28)21-14-19(15-30-16-21)17-38(36,37)18-24(29)35/h2-16H,17-18H2,1H3,(H2,29,35)
InChIKeyGBJJDVIOEXJTEK-UHFFFAOYSA-N
XLogP3.92
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
The IUPAC name of 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide (CID 67055895) is 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide.
What is the SMILES notation for 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
The canonical SMILES for 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide is CN(c1ccccn1)c1nc(-c2cncc(CS(=O)(=O)CC(N)=O)c2)nc2cccc(-c3ccccc3)c12.
What is the InChIKey of 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
The InChIKey is GBJJDVIOEXJTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-34(25-12-5-6-13-31-25)28-26-22(20-8-3-2-4-9-20)10-7-11-23(26)32-27(33-28)21-14-19(15-30-16-21)17-38(36,37)18-24(29)35/h2-16H,17-18H2,1H3,(H2,29,35).
What are the key properties of 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide?
2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide has a molecular weight of 524.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]methylsulfonyl]acetamide is sourced from PubChem (CID 67055895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).