tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H36N6O3S — CID 139455553

About tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139455553) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139455553
• Molecular Formula: C30H36N6O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.26
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C30H36N6O3S/c1-20-8-6-9-21-10-7-11-25(26(20)21)34-15-13-23-24(19-34)32-28(40(5)38)33-27(23)35-16-17-36(22(18-35)12-14-31)29(37)39-30(2,3)4/h6-11,22H,12-13,15-19H2,1-5H3/t22-,40?/m0/s1
• InChIKey: UKPBQGLMRDXOJN-WRBCOKKTSA-N
• XLogP: 4.58
• TPSA: 102.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139455553) is tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is UKPBQGLMRDXOJN-WRBCOKKTSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-20-8-6-9-21-10-7-11-25(26(20)21)34-15-13-23-24(19-34)32-28(40(5)38)33-27(23)35-16-17-36(22(18-35)12-14-31)29(37)39-30(2,3)4/h6-11,22H,12-13,15-19H2,1-5H3/t22-,40?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139455553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).