2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide

C25H36ClN5O2S — CID 142509438

About 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide

2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide (PubChem CID 142509438) has the molecular formula C25H36ClN5O2S and a molecular weight of 506.12 g/mol. Its IUPAC name is 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide.

Molecular Properties

• Compound Name: 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide
• PubChem CID: 142509438
• Molecular Formula: C25H36ClN5O2S
• Molecular Weight: 506.12 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide
• SMILES: CC(C)CN(c1ccc(C2(C)CC2)nc1Nc1ccc(Cl)cn1)C1CCOCC1.CSNC=O
• InChI: InChI=1S/C23H31ClN4O.C2H5NOS/c1-16(2)15-28(18-8-12-29-13-9-18)19-5-6-20(23(3)10-11-23)26-22(19)27-21-7-4-17(24)14-25-21;1-5-3-2-4/h4-7,14,16,18H,8-13,15H2,1-3H3,(H,25,26,27);2H,1H3,(H,3,4)
• InChIKey: QPDNLJVQHDTFCP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide?

The IUPAC name of 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide (CID 142509438) is 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide.

What is the SMILES notation for 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide?

The canonical SMILES for 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide is CC(C)CN(c1ccc(C2(C)CC2)nc1Nc1ccc(Cl)cn1)C1CCOCC1.CSNC=O.

What is the InChIKey of 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide?

The InChIKey is QPDNLJVQHDTFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O.C2H5NOS/c1-16(2)15-28(18-8-12-29-13-9-18)19-5-6-20(23(3)10-11-23)26-22(19)27-21-7-4-17(24)14-25-21;1-5-3-2-4/h4-7,14,16,18H,8-13,15H2,1-3H3,(H,25,26,27);2H,1H3,(H,3,4).

What are the key properties of 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide?

2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide has a molecular weight of 506.12 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide is sourced from PubChem (CID 142509438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).