N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide

C23H25N5O2S — CID 55470443

About N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide

N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 55470443) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
• PubChem CID: 55470443
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
• SMILES: CC(Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)NC(C)(C#N)C(C)C
• InChI: InChI=1S/C23H25N5O2S/c1-15(2)23(4,14-24)27-20(29)16(3)31-22-26-19-10-6-5-9-18(19)21(30)28(22)13-17-8-7-11-25-12-17/h5-12,15-16H,13H2,1-4H3,(H,27,29)
• InChIKey: BGQXQPZGLYTFNM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?

The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide (CID 55470443) is N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?

The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1Cc1cccnc1)C(=O)NC(C)(C#N)C(C)C.

What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?

The InChIKey is BGQXQPZGLYTFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15(2)23(4,14-24)27-20(29)16(3)31-22-26-19-10-6-5-9-18(19)21(30)28(22)13-17-8-7-11-25-12-17/h5-12,15-16H,13H2,1-4H3,(H,27,29).

What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?

N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 435.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55470443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).