2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid

C21H22N6O3S — CID 118611748

IUPAC2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESNc1nc(N2CCN(C(=O)C3Cc4ccccc4CN3)CC2)c2c(C(=O)O)csc2n1
InChIInChI=1S/C21H22N6O3S/c22-21-24-17(16-14(20(29)30)11-31-18(16)25-21)26-5-7-27(8-6-26)19(28)15-9-12-3-1-2-4-13(12)10-23-15/h1-4,11,15,23H,5-10H2,(H,29,30)(H2,22,24,25)
InChIKeyFFPMDWJDSNDBEZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.33
Rot. Bonds3

About 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid

2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 118611748) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID118611748
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESNc1nc(N2CCN(C(=O)C3Cc4ccccc4CN3)CC2)c2c(C(=O)O)csc2n1
InChIInChI=1S/C21H22N6O3S/c22-21-24-17(16-14(20(29)30)11-31-18(16)25-21)26-5-7-27(8-6-26)19(28)15-9-12-3-1-2-4-13(12)10-23-15/h1-4,11,15,23H,5-10H2,(H,29,30)(H2,22,24,25)
InChIKeyFFPMDWJDSNDBEZ-UHFFFAOYSA-N
XLogP1.33
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
CID 58622394
[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 71514588
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 103796727
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 124695444
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
CID 154896567
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid (CID 118611748) is 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid is Nc1nc(N2CCN(C(=O)C3Cc4ccccc4CN3)CC2)c2c(C(=O)O)csc2n1.
What is the InChIKey of 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is FFPMDWJDSNDBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c22-21-24-17(16-14(20(29)30)11-31-18(16)25-21)26-5-7-27(8-6-26)19(28)15-9-12-3-1-2-4-13(12)10-23-15/h1-4,11,15,23H,5-10H2,(H,29,30)(H2,22,24,25).
What are the key properties of 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid?
2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118611748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).