4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine

C20H22N6S — CID 1089262

IUPAC4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ncnc2s1
InChIInChI=1S/C20H22N6S/c1-2-14-11-15-19(21-13-22-20(15)27-14)26-9-7-25(8-10-26)12-18-23-16-5-3-4-6-17(16)24-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)
InChIKeyQAVXEIGASJHQPQ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.45
Rot. Bonds4

About 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine

4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine (PubChem CID 1089262) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine
PubChem CID1089262
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ncnc2s1
InChIInChI=1S/C20H22N6S/c1-2-14-11-15-19(21-13-22-20(15)27-14)26-9-7-25(8-10-26)12-18-23-16-5-3-4-6-17(16)24-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)
InChIKeyQAVXEIGASJHQPQ-UHFFFAOYSA-N
XLogP3.45
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine (CID 1089262) is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine is CCc1cc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ncnc2s1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine?
The InChIKey is QAVXEIGASJHQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-2-14-11-15-19(21-13-22-20(15)27-14)26-9-7-25(8-10-26)12-18-23-16-5-3-4-6-17(16)24-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine?
4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine has a molecular weight of 378.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1089262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).