2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide

C27H30N10O3S — CID 46840701

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

2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 46840701) has the molecular formula C27H30N10O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 46840701
• Molecular Formula: C27H30N10O3S
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(C)CCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C27H30N10O3S/c1-35(2)6-7-37(27-28-13-17(14-29-27)26(38)34-39)16-18-12-22-23(41-18)25(36-8-10-40-11-9-36)32-24(31-22)19-4-3-5-21-20(19)15-30-33-21/h3-5,12-15,39H,6-11,16H2,1-2H3,(H,30,33)(H,34,38)
• InChIKey: ZXCKMGNSDXBVEB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 148.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
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-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide (CID 46840701) is 2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide.

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

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

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

The InChIKey is ZXCKMGNSDXBVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O3S/c1-35(2)6-7-37(27-28-13-17(14-29-27)26(38)34-39)16-18-12-22-23(41-18)25(36-8-10-40-11-9-36)32-24(31-22)19-4-3-5-21-20(19)15-30-33-21/h3-5,12-15,39H,6-11,16H2,1-2H3,(H,30,33)(H,34,38).

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

2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 574.67 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 46840701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).