2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride

C23H35Cl3N6O3S — CID 164519260

About 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride

2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride (PubChem CID 164519260) has the molecular formula C23H35Cl3N6O3S and a molecular weight of 582.00 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride
• PubChem CID: 164519260
• Molecular Formula: C23H35Cl3N6O3S
• Molecular Weight: 582.00 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride
• SMILES: CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3cnc(C(C)(C)C)nc3Cl)n2)CN1.Cl.Cl
• InChI: InChI=1S/C23H33ClN6O3S.2ClH/c1-22(2,3)21-26-14-16(19(24)29-21)20(31)30-34(32,33)18-10-6-9-17(28-18)25-11-7-8-15-12-23(4,5)27-13-15;;/h6,9-10,14-15,27H,7-8,11-13H2,1-5H3,(H,25,28)(H,30,31);2*1H/t15-;;/m0../s1
• InChIKey: BCANQMHIWLJOCD-CKUXDGONSA-N
• XLogP: 4.36
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.00
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride?

The IUPAC name of 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride (CID 164519260) is 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride.

What is the SMILES notation for 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride?

The canonical SMILES for 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3cnc(C(C)(C)C)nc3Cl)n2)CN1.Cl.Cl.

What is the InChIKey of 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride?

The InChIKey is BCANQMHIWLJOCD-CKUXDGONSA-N. The full InChI is InChI=1S/C23H33ClN6O3S.2ClH/c1-22(2,3)21-26-14-16(19(24)29-21)20(31)30-34(32,33)18-10-6-9-17(28-18)25-11-7-8-15-12-23(4,5)27-13-15;;/h6,9-10,14-15,27H,7-8,11-13H2,1-5H3,(H,25,28)(H,30,31);2*1H/t15-;;/m0../s1.

What are the key properties of 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride?

2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride has a molecular weight of 582.00 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyrimidine-5-carboxamide;dihydrochloride is sourced from PubChem (CID 164519260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).