3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid

C20H21ClN4O2S — CID 68612201

IUPAC3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1c(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)cccc1C(=O)O
InChIInChI=1S/C20H21ClN4O2S/c1-12-13(3-2-4-15(12)20(26)27)10-25-7-5-14(6-8-25)24-18-16-9-17(21)28-19(16)23-11-22-18/h2-4,9,11,14H,5-8,10H2,1H3,(H,26,27)(H,22,23,24)
InChIKeySAZOSGQUQXLMRU-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.43
Rot. Bonds5

About 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid

3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid (PubChem CID 68612201) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid
PubChem CID68612201
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1c(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)cccc1C(=O)O
InChIInChI=1S/C20H21ClN4O2S/c1-12-13(3-2-4-15(12)20(26)27)10-25-7-5-14(6-8-25)24-18-16-9-17(21)28-19(16)23-11-22-18/h2-4,9,11,14H,5-8,10H2,1H3,(H,26,27)(H,22,23,24)
InChIKeySAZOSGQUQXLMRU-UHFFFAOYSA-N
XLogP4.43
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid 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 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid (CID 68612201) is 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid is Cc1c(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)cccc1C(=O)O.
What is the InChIKey of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid?
The InChIKey is SAZOSGQUQXLMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-12-13(3-2-4-15(12)20(26)27)10-25-7-5-14(6-8-25)24-18-16-9-17(21)28-19(16)23-11-22-18/h2-4,9,11,14H,5-8,10H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid?
3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid has a molecular weight of 416.93 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 68612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).