4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid

C21H17ClN4O2S — CID 70037881

IUPAC4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(NCc3cccs3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H17ClN4O2S/c22-15-7-8-18-17(10-15)19(23-11-13-3-5-14(6-4-13)20(27)28)26-21(25-18)24-12-16-2-1-9-29-16/h1-10H,11-12H2,(H,27,28)(H2,23,24,25,26)
InChIKeyKFMIZUUJWKHAPR-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.27
Rot. Bonds7

About 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid

4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 70037881) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID70037881
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(NCc3cccs3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H17ClN4O2S/c22-15-7-8-18-17(10-15)19(23-11-13-3-5-14(6-4-13)20(27)28)26-21(25-18)24-12-16-2-1-9-29-16/h1-10H,11-12H2,(H,27,28)(H2,23,24,25,26)
InChIKeyKFMIZUUJWKHAPR-UHFFFAOYSA-N
XLogP5.27
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid (CID 70037881) is 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nc(NCc3cccs3)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is KFMIZUUJWKHAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-15-7-8-18-17(10-15)19(23-11-13-3-5-14(6-4-13)20(27)28)26-21(25-18)24-12-16-2-1-9-29-16/h1-10H,11-12H2,(H,27,28)(H2,23,24,25,26).
What are the key properties of 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 424.91 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 70037881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).