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

C22H23N9O3S — CID 159975834

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

5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide (PubChem CID 159975834) has the molecular formula C22H23N9O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide
• PubChem CID: 159975834
• Molecular Formula: C22H23N9O3S
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.16
• IUPAC Name: 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide
• SMILES: C=S(C)(=O)Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(NC(=O)N(C)C)c4)cc23)cn1
• InChI: InChI=1S/C22H23N9O3S/c1-31(2)22(33)27-15-7-14(9-23-10-15)13-5-6-18-17(8-13)19(29-28-18)20(32)26-16-11-24-21(25-12-16)30-35(3,4)34/h5-12H,3H2,1-2,4H3,(H,26,32)(H,27,33)(H,28,29)(H,24,25,30,34)
• InChIKey: OJFQWVRJUBQZHS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 157.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
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 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide (CID 159975834) is 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide.

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

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

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

The InChIKey is OJFQWVRJUBQZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3S/c1-31(2)22(33)27-15-7-14(9-23-10-15)13-5-6-18-17(8-13)19(29-28-18)20(32)26-16-11-24-21(25-12-16)30-35(3,4)34/h5-12H,3H2,1-2,4H3,(H,26,32)(H,27,33)(H,28,29)(H,24,25,30,34).

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

5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 159975834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).