2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

C25H32ClN5O2S — CID 139428859

About 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (PubChem CID 139428859) has the molecular formula C25H32ClN5O2S and a molecular weight of 502.08 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
• PubChem CID: 139428859
• Molecular Formula: C25H32ClN5O2S
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
• SMILES: CC1(C)CC(CCCNc2cccc(SNC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1
• InChI: InChI=1S/C25H32ClN5O2S/c1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)34-31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-33-20/h5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)
• InChIKey: CVESHZKGHBUVKE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (CID 139428859) is 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is CC1(C)CC(CCCNc2cccc(SNC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1.

What is the InChIKey of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?

The InChIKey is CVESHZKGHBUVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O2S/c1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)34-31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-33-20/h5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32).

What are the key properties of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?

2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide has a molecular weight of 502.08 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 139428859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).