5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine

C16H21ClN4S — CID 155211726

IUPAC5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine
SMILESCc1ccc(CN2CCN(c3cc(N)c(Cl)cn3)C(C)C2)s1
InChIInChI=1S/C16H21ClN4S/c1-11-9-20(10-13-4-3-12(2)22-13)5-6-21(11)16-7-15(18)14(17)8-19-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,18,19)
InChIKeyYPXKTRLWKPNXMQ-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.40
Rot. Bonds3

About 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine

5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine (PubChem CID 155211726) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine.

Molecular Properties

Compound Name5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine
PubChem CID155211726
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine
SMILESCc1ccc(CN2CCN(c3cc(N)c(Cl)cn3)C(C)C2)s1
InChIInChI=1S/C16H21ClN4S/c1-11-9-20(10-13-4-3-12(2)22-13)5-6-21(11)16-7-15(18)14(17)8-19-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,18,19)
InChIKeyYPXKTRLWKPNXMQ-UHFFFAOYSA-N
XLogP3.40
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine?
The IUPAC name of 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine (CID 155211726) is 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine.
What is the SMILES notation for 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine?
The canonical SMILES for 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine is Cc1ccc(CN2CCN(c3cc(N)c(Cl)cn3)C(C)C2)s1.
What is the InChIKey of 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine?
The InChIKey is YPXKTRLWKPNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-11-9-20(10-13-4-3-12(2)22-13)5-6-21(11)16-7-15(18)14(17)8-19-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,18,19).
What are the key properties of 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine?
5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine has a molecular weight of 336.89 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]pyridin-4-amine is sourced from PubChem (CID 155211726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).