N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide

C27H35N8O5S2+ — CID 166501491

About N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide

N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide (PubChem CID 166501491) has the molecular formula C27H35N8O5S2+ and a molecular weight of 615.76 g/mol. Its IUPAC name is N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide
• PubChem CID: 166501491
• Molecular Formula: C27H35N8O5S2+
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.22
• IUPAC Name: N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide
• SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(C4=CC=CC5=N[N+](CCCC(=O)NO)=CC45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C27H34N8O5S2/c1-42(38,39)35-10-8-32(9-11-35)17-19-16-23-25(41-19)27(33-12-14-40-15-13-33)29-26(28-23)20-4-2-5-22-21(20)18-34(30-22)7-3-6-24(36)31-37/h2,4-5,16,18,21H,3,6-15,17H2,1H3,(H-,28,29,30,31,36,37)/p+1
• InChIKey: RTJRYVORNPDPRV-UHFFFAOYSA-O
• XLogP: 0.91
• TPSA: 143.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide?

The IUPAC name of N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide (CID 166501491) is N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide.

What is the SMILES notation for N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide?

The canonical SMILES for N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide is CS(=O)(=O)N1CCN(Cc2cc3nc(C4=CC=CC5=N[N+](CCCC(=O)NO)=CC45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide?

The InChIKey is RTJRYVORNPDPRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N8O5S2/c1-42(38,39)35-10-8-32(9-11-35)17-19-16-23-25(41-19)27(33-12-14-40-15-13-33)29-26(28-23)20-4-2-5-22-21(20)18-34(30-22)7-3-6-24(36)31-37/h2,4-5,16,18,21H,3,6-15,17H2,1H3,(H-,28,29,30,31,36,37)/p+1.

What are the key properties of N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide?

N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide has a molecular weight of 615.76 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3aH-indazol-2-ium-2-yl]butanamide is sourced from PubChem (CID 166501491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).