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

C27H29N7O4S — CID 147081157

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

N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 147081157) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)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-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 147081157
• Molecular Formula: C27H29N7O4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
• SMILES: CC(=O)CCc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1
• InChI: InChI=1S/C27H29N7O4S/c1-17(35)3-4-18-5-7-19(8-6-18)24-30-22-13-21(39-23(22)25(31-24)34-9-11-38-12-10-34)16-33(2)27-28-14-20(15-29-27)26(36)32-37/h5-8,13-15,37H,3-4,9-12,16H2,1-2H3,(H,32,36)
• InChIKey: BGYGWERAKSULIH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	3.26
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'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)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-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide (CID 147081157) is N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)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-(3-oxobutyl)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-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is CC(=O)CCc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1.

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

The InChIKey is BGYGWERAKSULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-17(35)3-4-18-5-7-19(8-6-18)24-30-22-13-21(39-23(22)25(31-24)34-9-11-38-12-10-34)16-33(2)27-28-14-20(15-29-27)26(36)32-37/h5-8,13-15,37H,3-4,9-12,16H2,1-2H3,(H,32,36).

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

N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[4-(3-oxobutyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 147081157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).