1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

C23H28N4O4S — CID 23289757

IUPAC1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(N3CCC(C(=O)O)CC3)nc3sc(C)c(C)c23)cc1OC
InChIInChI=1S/C23H28N4O4S/c1-13-14(2)32-21-19(13)20(24-12-15-5-6-17(30-3)18(11-15)31-4)25-23(26-21)27-9-7-16(8-10-27)22(28)29/h5-6,11,16H,7-10,12H2,1-4H3,(H,28,29)(H,24,25,26)
InChIKeyZZRBNPLPTGSNOP-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.24
Rot. Bonds7

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

1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 23289757) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID23289757
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(N3CCC(C(=O)O)CC3)nc3sc(C)c(C)c23)cc1OC
InChIInChI=1S/C23H28N4O4S/c1-13-14(2)32-21-19(13)20(24-12-15-5-6-17(30-3)18(11-15)31-4)25-23(26-21)27-9-7-16(8-10-27)22(28)29/h5-6,11,16H,7-10,12H2,1-4H3,(H,28,29)(H,24,25,26)
InChIKeyZZRBNPLPTGSNOP-UHFFFAOYSA-N
XLogP4.24
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289612
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289451
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20889517
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765
N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
CID 140523511
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 23289757) is 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is COc1ccc(CNc2nc(N3CCC(C(=O)O)CC3)nc3sc(C)c(C)c23)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ZZRBNPLPTGSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-13-14(2)32-21-19(13)20(24-12-15-5-6-17(30-3)18(11-15)31-4)25-23(26-21)27-9-7-16(8-10-27)22(28)29/h5-6,11,16H,7-10,12H2,1-4H3,(H,28,29)(H,24,25,26).
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23289757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).