N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

C25H26N8O4S — CID 123778446

About N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 123778446) has the molecular formula C25H26N8O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)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-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 123778446
• Molecular Formula: C25H26N8O4S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• SMILES: CC(N=O)c1cccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)c1
• InChI: InChI=1S/C25H26N8O4S/c1-15(30-35)16-4-3-5-17(10-16)22-28-20-11-19(38-21(20)23(29-22)33-6-8-37-9-7-33)14-32(2)25-26-12-18(13-27-25)24(34)31-36/h3-5,10-13,15,36H,6-9,14H2,1-2H3,(H,31,34)
• InChIKey: YSUBOSCGTLRLJR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 146.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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 N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)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-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (CID 123778446) is N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)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-[3-(1-nitrosoethyl)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-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is CC(N=O)c1cccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)c1.

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

The InChIKey is YSUBOSCGTLRLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O4S/c1-15(30-35)16-4-3-5-17(10-16)22-28-20-11-19(38-21(20)23(29-22)33-6-8-37-9-7-33)14-32(2)25-26-12-18(13-27-25)24(34)31-36/h3-5,10-13,15,36H,6-9,14H2,1-2H3,(H,31,34).

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

N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123778446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).