tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate

C19H27N5O3S — CID 169232596

About tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate

tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate (PubChem CID 169232596) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
• PubChem CID: 169232596
• Molecular Formula: C19H27N5O3S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.18
• IUPAC Name: tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
• SMILES: CSc1ncc2cc(N3CCCC(NC(=O)OC(C)(C)C)C3)c(=O)n(C)c2n1
• InChI: InChI=1S/C19H27N5O3S/c1-19(2,3)27-18(26)21-13-7-6-8-24(11-13)14-9-12-10-20-17(28-5)22-15(12)23(4)16(14)25/h9-10,13H,6-8,11H2,1-5H3,(H,21,26)
• InChIKey: QYQDJEMWWMYZPS-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate (CID 169232596) is tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate is CSc1ncc2cc(N3CCCC(NC(=O)OC(C)(C)C)C3)c(=O)n(C)c2n1.

What is the InChIKey of tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

The InChIKey is QYQDJEMWWMYZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-19(2,3)27-18(26)21-13-7-6-8-24(11-13)14-9-12-10-20-17(28-5)22-15(12)23(4)16(14)25/h9-10,13H,6-8,11H2,1-5H3,(H,21,26).

What are the key properties of tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate?

tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate has a molecular weight of 405.52 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 169232596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).