N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

C26H26N10O3S — CID 91606086

About N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 91606086) has the molecular formula C26H26N10O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 91606086
• Molecular Formula: C26H26N10O3S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• SMILES: [H]/N=C/CCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C26H26N10O3S/c27-5-2-6-36(26-28-12-16(13-29-26)25(37)34-38)15-17-11-21-22(40-17)24(35-7-9-39-10-8-35)32-23(31-21)18-3-1-4-20-19(18)14-30-33-20/h1,3-5,11-14,27,38H,2,6-10,15H2,(H,30,33)(H,34,37)/b27-5+
• InChIKey: VLINBFAGUSANCL-FZXKJZBHSA-N
• XLogP: 3.03
• TPSA: 169.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (CID 91606086) is N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is [H]/N=C/CCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1.

What is the InChIKey of N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

The InChIKey is VLINBFAGUSANCL-FZXKJZBHSA-N. The full InChI is InChI=1S/C26H26N10O3S/c27-5-2-6-36(26-28-12-16(13-29-26)25(37)34-38)15-17-11-21-22(40-17)24(35-7-9-39-10-8-35)32-23(31-21)18-3-1-4-20-19(18)14-30-33-20/h1,3-5,11-14,27,38H,2,6-10,15H2,(H,30,33)(H,34,37)/b27-5+.

What are the key properties of N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[3-iminopropyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 91606086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).