2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C24H25N9O4S — CID 46840964

About 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 46840964) has the molecular formula C24H25N9O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 46840964
• Molecular Formula: C24H25N9O4S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N(CCO)CCO)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C24H25N9O4S/c1-32(24-25-10-14(11-26-24)23(36)31-37)13-15-9-19-20(38-15)22(33(5-7-34)6-8-35)29-21(28-19)16-3-2-4-18-17(16)12-27-30-18/h2-4,9-12,34-35,37H,5-8,13H2,1H3,(H,27,30)(H,31,36)
• InChIKey: JLHDOVRXVUJJHO-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 176.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 46840964) is 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N(CCO)CCO)c2s1)c1ncc(C(=O)NO)cn1.

What is the InChIKey of 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is JLHDOVRXVUJJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O4S/c1-32(24-25-10-14(11-26-24)23(36)31-37)13-15-9-19-20(38-15)22(33(5-7-34)6-8-35)29-21(28-19)16-3-2-4-18-17(16)12-27-30-18/h2-4,9-12,34-35,37H,5-8,13H2,1H3,(H,27,30)(H,31,36).

What are the key properties of 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 1.57, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis(2-hydroxyethyl)amino]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 46840964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).