1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

C21H22N4O4S — CID 15840510

IUPAC1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1csc2nc(N3CCC(C(=O)O)CC3)nc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H22N4O4S/c1-12-10-30-19-17(12)18(22-9-13-2-3-15-16(8-13)29-11-28-15)23-21(24-19)25-6-4-14(5-7-25)20(26)27/h2-3,8,10,14H,4-7,9,11H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyLKSWXOSDQWCTMB-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 15840510) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID15840510
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1csc2nc(N3CCC(C(=O)O)CC3)nc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H22N4O4S/c1-12-10-30-19-17(12)18(22-9-13-2-3-15-16(8-13)29-11-28-15)23-21(24-19)25-6-4-14(5-7-25)20(26)27/h2-3,8,10,14H,4-7,9,11H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyLKSWXOSDQWCTMB-UHFFFAOYSA-N
XLogP3.64
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289811
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686849
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460269
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 11464469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 15840510) is 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1csc2nc(N3CCC(C(=O)O)CC3)nc(NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LKSWXOSDQWCTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-12-10-30-19-17(12)18(22-9-13-2-3-15-16(8-13)29-11-28-15)23-21(24-19)25-6-4-14(5-7-25)20(26)27/h2-3,8,10,14H,4-7,9,11H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).