1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione

C26H32N8O3 — CID 11352631

IUPAC1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(N4CCN(C(=O)c5ccncc5)CC4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C26H32N8O3/c1-3-11-33-23-21(25(36)34(12-4-2)26(33)37)29-22(30-23)19-5-6-20(28-17-19)31-13-15-32(16-14-31)24(35)18-7-9-27-10-8-18/h5-10,17,21,23H,3-4,11-16H2,1-2H3,(H,29,30)
InChIKeyXGKGIPTWIGVXCE-UHFFFAOYSA-N
MW504.60 g/mol
LogP1.57
Rot. Bonds7

About 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione

1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 11352631) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
PubChem CID11352631
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(N4CCN(C(=O)c5ccncc5)CC4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C26H32N8O3/c1-3-11-33-23-21(25(36)34(12-4-2)26(33)37)29-22(30-23)19-5-6-20(28-17-19)31-13-15-32(16-14-31)24(35)18-7-9-27-10-8-18/h5-10,17,21,23H,3-4,11-16H2,1-2H3,(H,29,30)
InChIKeyXGKGIPTWIGVXCE-UHFFFAOYSA-N
XLogP1.57
TPSA114.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 11362363
[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 59676606
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166618006
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122345337
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109154550
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
[4-(1-aminoethyl)phenyl]-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 166238468

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione (CID 11352631) is 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione is CCCN1C(=O)C2NC(c3ccc(N4CCN(C(=O)c5ccncc5)CC4)nc3)=NC2N(CCC)C1=O.
What is the InChIKey of 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is XGKGIPTWIGVXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-3-11-33-23-21(25(36)34(12-4-2)26(33)37)29-22(30-23)19-5-6-20(28-17-19)31-13-15-32(16-14-31)24(35)18-7-9-27-10-8-18/h5-10,17,21,23H,3-4,11-16H2,1-2H3,(H,29,30).
What are the key properties of 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione?
1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 504.60 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[6-[4-(pyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 11352631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).