N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

C24H22F3N7O3S — CID 46841806

About N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 46841806) has the molecular formula C24H22F3N7O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 46841806
• Molecular Formula: C24H22F3N7O3S
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• SMILES: CN(Cc1cc2nc(-c3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C24H22F3N7O3S/c1-33(23-28-11-15(12-29-23)22(35)32-36)13-17-10-18-19(38-17)21(34-6-8-37-9-7-34)31-20(30-18)14-2-4-16(5-3-14)24(25,26)27/h2-5,10-12,36H,6-9,13H2,1H3,(H,32,35)
• InChIKey: DOBYBAWGIADICU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (CID 46841806) is N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is CN(Cc1cc2nc(-c3ccc(C(F)(F)F)cc3)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1.

What is the InChIKey of N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

The InChIKey is DOBYBAWGIADICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3S/c1-33(23-28-11-15(12-29-23)22(35)32-36)13-17-10-18-19(38-17)21(34-6-8-37-9-7-34)31-20(30-18)14-2-4-16(5-3-14)24(25,26)27/h2-5,10-12,36H,6-9,13H2,1H3,(H,32,35).

What are the key properties of N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide?

N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46841806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).