4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

C23H28N4O4S — CID 142260579

IUPAC4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc2nc(NCc3cccs3)nc(NCC3CCC(C(=O)O)CC3)c2cc1OC
InChIInChI=1S/C23H28N4O4S/c1-30-19-10-17-18(11-20(19)31-2)26-23(25-13-16-4-3-9-32-16)27-21(17)24-12-14-5-7-15(8-6-14)22(28)29/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyQOZFICWETRDTTG-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.62
Rot. Bonds9

About 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 142260579) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID142260579
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc2nc(NCc3cccs3)nc(NCC3CCC(C(=O)O)CC3)c2cc1OC
InChIInChI=1S/C23H28N4O4S/c1-30-19-10-17-18(11-20(19)31-2)26-23(25-13-16-4-3-9-32-16)27-21(17)24-12-14-5-7-15(8-6-14)22(28)29/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyQOZFICWETRDTTG-UHFFFAOYSA-N
XLogP4.62
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 142260579) is 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc2nc(NCc3cccs3)nc(NCC3CCC(C(=O)O)CC3)c2cc1OC.
What is the InChIKey of 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QOZFICWETRDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-30-19-10-17-18(11-20(19)31-2)26-23(25-13-16-4-3-9-32-16)27-21(17)24-12-14-5-7-15(8-6-14)22(28)29/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142260579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).