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

C25H24ClFN6O3S — CID 139451224

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

(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 139451224) has the molecular formula C25H24ClFN6O3S and a molecular weight of 543.02 g/mol. Its IUPAC name is (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 139451224
• Molecular Formula: C25H24ClFN6O3S
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.13
• IUPAC Name: (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CS(=O)c1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2
• InChI: InChI=1S/C25H24ClFN6O3S/c1-37(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)/t16-,37?/m0/s1
• InChIKey: XNZRWAXFCPZFHK-MAEPOTPMSA-N
• XLogP: 3.80
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 139451224) is (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

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

The canonical SMILES for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CS(=O)c1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)c(Cl)c13)C2.

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

The InChIKey is XNZRWAXFCPZFHK-MAEPOTPMSA-N. The full InChI is InChI=1S/C25H24ClFN6O3S/c1-37(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)/t16-,37?/m0/s1.

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

(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 543.02 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 139451224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).