4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine

C22H26N4S — CID 44591280

IUPAC4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine
SMILESc1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)csc2c1
InChIInChI=1S/C22H26N4S/c1-2-6-21-19(5-1)17(15-27-21)10-13-26-12-3-4-16(14-26)20-9-11-23-22(25-20)24-18-7-8-18/h1-2,5-6,9,11,15-16,18H,3-4,7-8,10,12-14H2,(H,23,24,25)
InChIKeyICBYGZMQUCNFEP-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.69
Rot. Bonds6

About 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine

4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine (PubChem CID 44591280) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine
PubChem CID44591280
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine
SMILESc1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)csc2c1
InChIInChI=1S/C22H26N4S/c1-2-6-21-19(5-1)17(15-27-21)10-13-26-12-3-4-16(14-26)20-9-11-23-22(25-20)24-18-7-8-18/h1-2,5-6,9,11,15-16,18H,3-4,7-8,10,12-14H2,(H,23,24,25)
InChIKeyICBYGZMQUCNFEP-UHFFFAOYSA-N
XLogP4.69
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine (CID 44591280) is 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine is c1ccc2c(CCN3CCCC(c4ccnc(NC5CC5)n4)C3)csc2c1.
What is the InChIKey of 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
The InChIKey is ICBYGZMQUCNFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-2-6-21-19(5-1)17(15-27-21)10-13-26-12-3-4-16(14-26)20-9-11-23-22(25-20)24-18-7-8-18/h1-2,5-6,9,11,15-16,18H,3-4,7-8,10,12-14H2,(H,23,24,25).
What are the key properties of 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine?
4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine has a molecular weight of 378.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-3-yl]-N-cyclopropylpyrimidin-2-amine is sourced from PubChem (CID 44591280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).