4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

C23H26ClN3O3S — CID 23289612

IUPAC4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(C3CCC(C(=O)O)CC3)nc3sc(C)c(C)c23)cc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-12-13(2)31-22-19(12)21(25-11-14-4-9-18(30-3)17(24)10-14)26-20(27-22)15-5-7-16(8-6-15)23(28)29/h4,9-10,15-16H,5-8,11H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeySYHOUTHLULSTQF-UHFFFAOYSA-N
MW460.00 g/mol
LogP5.94
Rot. Bonds6

About 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 23289612) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID23289612
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(C3CCC(C(=O)O)CC3)nc3sc(C)c(C)c23)cc1Cl
InChIInChI=1S/C23H26ClN3O3S/c1-12-13(2)31-22-19(12)21(25-11-14-4-9-18(30-3)17(24)10-14)26-20(27-22)15-5-7-16(8-6-15)23(28)29/h4,9-10,15-16H,5-8,11H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeySYHOUTHLULSTQF-UHFFFAOYSA-N
XLogP5.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol
CID 70987489
6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine
CID 57279027
4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289453
2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378972
N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
CID 67554009
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
CID 69182244
2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 10165864
4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 23498990
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
CID 12971879

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (CID 23289612) is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is COc1ccc(CNc2nc(C3CCC(C(=O)O)CC3)nc3sc(C)c(C)c23)cc1Cl.
What is the InChIKey of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SYHOUTHLULSTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-12-13(2)31-22-19(12)21(25-11-14-4-9-18(30-3)17(24)10-14)26-20(27-22)15-5-7-16(8-6-15)23(28)29/h4,9-10,15-16H,5-8,11H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 460.00 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23289612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).