4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid

C20H26N4O2S — CID 89135784

IUPAC4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid
SMILESC=C1CC(Nc2nccc(-c3ccc(CCCC(=O)O)s3)n2)CC(C)(C)N1
InChIInChI=1S/C20H26N4O2S/c1-13-11-14(12-20(2,3)24-13)22-19-21-10-9-16(23-19)17-8-7-15(27-17)5-4-6-18(25)26/h7-10,14,24H,1,4-6,11-12H2,2-3H3,(H,25,26)(H,21,22,23)
InChIKeyWHCSRUNHMZKTJD-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.07
Rot. Bonds7

About 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid

4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid (PubChem CID 89135784) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid
PubChem CID89135784
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid
SMILESC=C1CC(Nc2nccc(-c3ccc(CCCC(=O)O)s3)n2)CC(C)(C)N1
InChIInChI=1S/C20H26N4O2S/c1-13-11-14(12-20(2,3)24-13)22-19-21-10-9-16(23-19)17-8-7-15(27-17)5-4-6-18(25)26/h7-10,14,24H,1,4-6,11-12H2,2-3H3,(H,25,26)(H,21,22,23)
InChIKeyWHCSRUNHMZKTJD-UHFFFAOYSA-N
XLogP4.07
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid?
The IUPAC name of 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid (CID 89135784) is 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid is C=C1CC(Nc2nccc(-c3ccc(CCCC(=O)O)s3)n2)CC(C)(C)N1.
What is the InChIKey of 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid?
The InChIKey is WHCSRUNHMZKTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-13-11-14(12-20(2,3)24-13)22-19-21-10-9-16(23-19)17-8-7-15(27-17)5-4-6-18(25)26/h7-10,14,24H,1,4-6,11-12H2,2-3H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid?
4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid has a molecular weight of 386.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(2,2-dimethyl-6-methylidenepiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 89135784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).