N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

C₂₁H₂₅N₅O₃S — CID 73334686

About N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 73334686) has the molecular formula C₂₁H₂₅N₅O₃S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 73334686
• Molecular Formula: C₂₁H₂₅N₅O₃S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
• SMILES: O=C(NCc1ccc(CN2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12
• InChI: InChI=1S/C21H25N5O3S/c27-10-9-25-5-7-26(8-6-25)12-16-3-1-15(2-4-16)11-22-19(28)17-13-30-21-18(17)20(29)23-14-24-21/h1-4,13-14,27H,5-12H2,(H,22,28)(H,23,24,29)
• InChIKey: QFULYNQGRGWSJZ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 101.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 73334686) is N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is O=C(NCc1ccc(CN2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12.

What is the InChIKey of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is QFULYNQGRGWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c27-10-9-25-5-7-26(8-6-25)12-16-3-1-15(2-4-16)11-22-19(28)17-13-30-21-18(17)20(29)23-14-24-21/h1-4,13-14,27H,5-12H2,(H,22,28)(H,23,24,29).

What are the key properties of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?

N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 73334686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 73334686 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.