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

C22H24N4O4S — CID 23289811

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1csc2nc(N3CCC(C(=O)O)CC3)nc(NCCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C22H24N4O4S/c1-13-11-31-20-18(13)19(23-7-4-14-2-3-16-17(10-14)30-12-29-16)24-22(25-20)26-8-5-15(6-9-26)21(27)28/h2-3,10-11,15H,4-9,12H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyBEKVBGCZGDQPJE-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.68
Rot. Bonds6

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

1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 23289811) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID23289811
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1csc2nc(N3CCC(C(=O)O)CC3)nc(NCCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C22H24N4O4S/c1-13-11-31-20-18(13)19(23-7-4-14-2-3-16-17(10-14)30-12-29-16)24-22(25-20)26-8-5-15(6-9-26)21(27)28/h2-3,10-11,15H,4-9,12H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyBEKVBGCZGDQPJE-UHFFFAOYSA-N
XLogP3.68
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460269
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]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289670
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
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid
CID 133113844
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906864
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686849
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 23289811) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1csc2nc(N3CCC(C(=O)O)CC3)nc(NCCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BEKVBGCZGDQPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13-11-31-20-18(13)19(23-7-4-14-2-3-16-17(10-14)30-12-29-16)24-22(25-20)26-8-5-15(6-9-26)21(27)28/h2-3,10-11,15H,4-9,12H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 440.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23289811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).