Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

C₁₇H₂₆N₆OS₃ — CID 142557440

About Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 142557440) has the molecular formula C₁₇H₂₆N₆OS₃ and a molecular weight of 426.64 g/mol. Its IUPAC name is methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 142557440
• Molecular Formula: C₁₇H₂₆N₆OS₃
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.13
• IUPAC Name: methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CS.CSc1ncc(C(=O)NC(C)C)c(Nc2ccnc(N(C)SC)c2)n1
• InChI: InChI=1S/C16H22N6OS2.CH4S/c1-10(2)19-15(23)12-9-18-16(24-4)21-14(12)20-11-6-7-17-13(8-11)22(3)25-5;1-2/h6-10H,1-5H3,(H,19,23)(H,17,18,20,21);2H,1H3
• InChIKey: JJGBMBDRGAKBIK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 83.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (CID 142557440) is methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is CS.CSc1ncc(C(=O)NC(C)C)c(Nc2ccnc(N(C)SC)c2)n1.

What is the InChIKey of Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is JJGBMBDRGAKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2.CH4S/c1-10(2)19-15(23)12-9-18-16(24-4)21-14(12)20-11-6-7-17-13(8-11)22(3)25-5;1-2/h6-10H,1-5H3,(H,19,23)(H,17,18,20,21);2H,1H3.

What are the key properties of Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?

Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 426.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142557440 — identifiers, structure, computed properties (public domain)

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