1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione

C21H26N6O2S — CID 11350809

IUPAC1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(NCc4cccs4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C21H26N6O2S/c1-3-9-26-19-17(20(28)27(10-4-2)21(26)29)24-18(25-19)14-7-8-16(22-12-14)23-13-15-6-5-11-30-15/h5-8,11-12,17,19H,3-4,9-10,13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyVXCOQNKPPSUAOY-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.88
Rot. Bonds8

About 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione

1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 11350809) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
PubChem CID11350809
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(NCc4cccs4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C21H26N6O2S/c1-3-9-26-19-17(20(28)27(10-4-2)21(26)29)24-18(25-19)14-7-8-16(22-12-14)23-13-15-6-5-11-30-15/h5-8,11-12,17,19H,3-4,9-10,13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyVXCOQNKPPSUAOY-UHFFFAOYSA-N
XLogP2.88
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Related Compounds

8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 11750454
8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 11452670
8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 11362363
5-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 43173671
N,N-dimethyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 78956358
5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454442
N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
N-ethyl-N-phenyl-6-(thiophen-2-ylmethylamino)pyridine-3-sulfonamide
CID 9111880
1-propyl-N-(thiophen-2-ylmethyl)pyrazol-4-amine;hydrochloride
CID 126967736
6-N-methyl-2-N-(thiophen-2-ylmethyl)pyrazine-2,6-diamine
CID 80771921
1-methyl-3-(thiophen-2-ylmethylamino)pyrazin-2-one
CID 62939218
5-propyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 104599839

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione (CID 11350809) is 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione is CCCN1C(=O)C2NC(c3ccc(NCc4cccs4)nc3)=NC2N(CCC)C1=O.
What is the InChIKey of 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is VXCOQNKPPSUAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-3-9-26-19-17(20(28)27(10-4-2)21(26)29)24-18(25-19)14-7-8-16(22-12-14)23-13-15-6-5-11-30-15/h5-8,11-12,17,19H,3-4,9-10,13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 426.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 11350809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).