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

C19H19ClN4O2S — CID 11632767

IUPAC3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H19ClN4O2S/c20-16-9-15-17(21-11-22-18(15)27-16)23-14-4-6-24(7-5-14)10-12-2-1-3-13(8-12)19(25)26/h1-3,8-9,11,14H,4-7,10H2,(H,25,26)(H,21,22,23)
InChIKeyRTEJQWMBXQKGDT-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.12
Rot. Bonds5

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

3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 11632767) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID11632767
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H19ClN4O2S/c20-16-9-15-17(21-11-22-18(15)27-16)23-14-4-6-24(7-5-14)10-12-2-1-3-13(8-12)19(25)26/h1-3,8-9,11,14H,4-7,10H2,(H,25,26)(H,21,22,23)
InChIKeyRTEJQWMBXQKGDT-UHFFFAOYSA-N
XLogP4.12
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid (CID 11632767) is 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is RTEJQWMBXQKGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-16-9-15-17(21-11-22-18(15)27-16)23-14-4-6-24(7-5-14)10-12-2-1-3-13(8-12)19(25)26/h1-3,8-9,11,14H,4-7,10H2,(H,25,26)(H,21,22,23).
What are the key properties of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 402.91 g/mol, XLogP of 4.12, 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]benzoic acid is sourced from PubChem (CID 11632767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).