6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine

C20H20N4S — CID 10738836

IUPAC6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3cc4ccccc4s3)cc2n1
InChIInChI=1S/C20H20N4S/c1-13-21-16-12-15(18-11-14-7-3-4-8-17(14)25-18)23-19(16)20(22-13)24-9-5-2-6-10-24/h3-4,7-8,11-12,23H,2,5-6,9-10H2,1H3
InChIKeyNVKKJHXNQMXJRD-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.14
Rot. Bonds2

About 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine

6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 10738836) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID10738836
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3cc4ccccc4s3)cc2n1
InChIInChI=1S/C20H20N4S/c1-13-21-16-12-15(18-11-14-7-3-4-8-17(14)25-18)23-19(16)20(22-13)24-9-5-2-6-10-24/h3-4,7-8,11-12,23H,2,5-6,9-10H2,1H3
InChIKeyNVKKJHXNQMXJRD-UHFFFAOYSA-N
XLogP5.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine (CID 10738836) is 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine is Cc1nc(N2CCCCC2)c2[nH]c(-c3cc4ccccc4s3)cc2n1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is NVKKJHXNQMXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-13-21-16-12-15(18-11-14-7-3-4-8-17(14)25-18)23-19(16)20(22-13)24-9-5-2-6-10-24/h3-4,7-8,11-12,23H,2,5-6,9-10H2,1H3.
What are the key properties of 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine?
6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 348.48 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 10738836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).