N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

C24H26N8O2S — CID 160522728

About N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 160522728) has the molecular formula C24H26N8O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
• PubChem CID: 160522728
• Molecular Formula: C24H26N8O2S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
• SMILES: C=S(C)(=O)Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(N5CCCCC5)c4)cc23)cn1
• InChI: InChI=1S/C24H26N8O2S/c1-35(2,34)31-24-26-13-18(14-27-24)28-23(33)22-20-11-16(6-7-21(20)29-30-22)17-10-19(15-25-12-17)32-8-4-3-5-9-32/h6-7,10-15H,1,3-5,8-9H2,2H3,(H,28,33)(H,29,30)(H,26,27,31,34)
• InChIKey: USMGZJMAYQCHNC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The IUPAC name of N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 160522728) is N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The canonical SMILES for N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is C=S(C)(=O)Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(N5CCCCC5)c4)cc23)cn1.

What is the InChIKey of N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

The InChIKey is USMGZJMAYQCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2S/c1-35(2,34)31-24-26-13-18(14-27-24)28-23(33)22-20-11-16(6-7-21(20)29-30-22)17-10-19(15-25-12-17)32-8-4-3-5-9-32/h6-7,10-15H,1,3-5,8-9H2,2H3,(H,28,33)(H,29,30)(H,26,27,31,34).

What are the key properties of N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?

N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 160522728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).