2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C25H26N6O3S — CID 175575354

About 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175575354) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175575354
• Molecular Formula: C25H26N6O3S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.18
• IUPAC Name: 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CSc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C25H26N6O3S/c1-35-24-27-21-15-29(22-13-18(32)12-16-4-2-3-5-19(16)22)9-7-20(21)23(28-24)30-10-11-31(25(33)34)17(14-30)6-8-26/h2-5,12-13,17,32H,6-7,9-11,14-15H2,1H3,(H,33,34)
• InChIKey: VFUVBEVXZYHRKZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175575354) is 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is VFUVBEVXZYHRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-35-24-27-21-15-29(22-13-18(32)12-16-4-2-3-5-19(16)22)9-7-20(21)23(28-24)30-10-11-31(25(33)34)17(14-30)6-8-26/h2-5,12-13,17,32H,6-7,9-11,14-15H2,1H3,(H,33,34).

What are the key properties of 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175575354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).