2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine

C24H24N4S — CID 117091888

IUPAC2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine
SMILESc1ccc(CN2CCC(Nc3ccnc(-c4csc5ccccc45)n3)CC2)cc1
InChIInChI=1S/C24H24N4S/c1-2-6-18(7-3-1)16-28-14-11-19(12-15-28)26-23-10-13-25-24(27-23)21-17-29-22-9-5-4-8-20(21)22/h1-10,13,17,19H,11-12,14-16H2,(H,25,26,27)
InChIKeyVLXNHXPYEXBDNK-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.43
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine

2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine (PubChem CID 117091888) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine
PubChem CID117091888
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC Name2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine
SMILESc1ccc(CN2CCC(Nc3ccnc(-c4csc5ccccc45)n3)CC2)cc1
InChIInChI=1S/C24H24N4S/c1-2-6-18(7-3-1)16-28-14-11-19(12-15-28)26-23-10-13-25-24(27-23)21-17-29-22-9-5-4-8-20(21)22/h1-10,13,17,19H,11-12,14-16H2,(H,25,26,27)
InChIKeyVLXNHXPYEXBDNK-UHFFFAOYSA-N
XLogP5.43
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine (CID 117091888) is 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine is c1ccc(CN2CCC(Nc3ccnc(-c4csc5ccccc45)n3)CC2)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine?
The InChIKey is VLXNHXPYEXBDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-2-6-18(7-3-1)16-28-14-11-19(12-15-28)26-23-10-13-25-24(27-23)21-17-29-22-9-5-4-8-20(21)22/h1-10,13,17,19H,11-12,14-16H2,(H,25,26,27).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine?
2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine has a molecular weight of 400.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 117091888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).