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

C25H24ClFN6O2S — CID 139451290

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

4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 139451290) has the molecular formula C25H24ClFN6O2S and a molecular weight of 527.03 g/mol. Its IUPAC name is 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 139451290
• Molecular Formula: C25H24ClFN6O2S
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.14
• IUPAC Name: 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CSc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2
• InChI: InChI=1S/C25H24ClFN6O2S/c1-36-24-29-19-14-31(20-4-2-3-15-5-6-18(27)22(26)21(15)20)10-8-17(19)23(30-24)32-11-12-33(25(34)35)16(13-32)7-9-28/h2-6,16H,7-8,10-14H2,1H3,(H,34,35)
• InChIKey: LXJNTKLICPOSCN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 139451290) is 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2.

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

The InChIKey is LXJNTKLICPOSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2S/c1-36-24-29-19-14-31(20-4-2-3-15-5-6-18(27)22(26)21(15)20)10-8-17(19)23(30-24)32-11-12-33(25(34)35)16(13-32)7-9-28/h2-6,16H,7-8,10-14H2,1H3,(H,34,35).

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

4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 527.03 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 139451290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).