N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine

C26H27N7S — CID 167648816

About N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine

N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 167648816) has the molecular formula C26H27N7S and a molecular weight of 469.62 g/mol. Its IUPAC name is N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 167648816
• Molecular Formula: C26H27N7S
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4cccc(CN5CCSCC5)c4)n3)n2)n1
• InChI: InChI=1S/C26H27N7S/c1-19-4-2-7-22(29-19)26-28-11-9-24(32-26)30-23-8-10-27-25(31-23)17-20-5-3-6-21(16-20)18-33-12-14-34-15-13-33/h2-11,16H,12-15,17-18H2,1H3,(H,27,28,30,31,32)
• InChIKey: QGTCJLGBTZGRKO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 79.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine (CID 167648816) is N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4cccc(CN5CCSCC5)c4)n3)n2)n1.

What is the InChIKey of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine?

The InChIKey is QGTCJLGBTZGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7S/c1-19-4-2-7-22(29-19)26-28-11-9-24(32-26)30-23-8-10-27-25(31-23)17-20-5-3-6-21(16-20)18-33-12-14-34-15-13-33/h2-11,16H,12-15,17-18H2,1H3,(H,27,28,30,31,32).

What are the key properties of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine?

N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 469.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[[3-(thiomorpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 167648816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).