N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide

C25H27N7O4S — CID 86682195

About N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide

N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 86682195) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide
• PubChem CID: 86682195
• Molecular Formula: C25H27N7O4S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide
• SMILES: C[C@H](O)c1cccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)c1
• InChI: InChI=1S/C25H27N7O4S/c1-15(33)16-4-3-5-17(10-16)22-28-20-11-19(37-21(20)23(29-22)32-6-8-36-9-7-32)14-31(2)25-26-12-18(13-27-25)24(34)30-35/h3-5,10-13,15,33,35H,6-9,14H2,1-2H3,(H,30,34)/t15-/m0/s1
• InChIKey: MTTHZYPWLCJLNC-HNNXBMFYSA-N
• XLogP: 2.79
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
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-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide (CID 86682195) is N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide is C[C@H](O)c1cccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)c1.

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

The InChIKey is MTTHZYPWLCJLNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-15(33)16-4-3-5-17(10-16)22-28-20-11-19(37-21(20)23(29-22)32-6-8-36-9-7-32)14-31(2)25-26-12-18(13-27-25)24(34)30-35/h3-5,10-13,15,33,35H,6-9,14H2,1-2H3,(H,30,34)/t15-/m0/s1.

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

N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 86682195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).