2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate

C26H29N7O6 — CID 3040272

IUPAC2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate
SMILESCCN(CCOC(=O)c1cccnc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1cccnc1
InChIInChI=1S/C26H29N7O6/c1-4-32(11-12-38-24(35)18-7-5-9-27-13-18)15-20(39-25(36)19-8-6-10-28-14-19)16-33-17-29-22-21(33)23(34)31(3)26(37)30(22)2/h5-10,13-14,17,20H,4,11-12,15-16H2,1-3H3
InChIKeyKLOXIFDDFOWPKC-UHFFFAOYSA-N
MW535.56 g/mol
LogP0.63
Rot. Bonds11

About 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate

2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate (PubChem CID 3040272) has the molecular formula C26H29N7O6 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate
PubChem CID3040272
Molecular FormulaC26H29N7O6
Molecular Weight535.56 g/mol
Exact Mass535.22
IUPAC Name2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate
SMILESCCN(CCOC(=O)c1cccnc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1cccnc1
InChIInChI=1S/C26H29N7O6/c1-4-32(11-12-38-24(35)18-7-5-9-27-13-18)15-20(39-25(36)19-8-6-10-28-14-19)16-33-17-29-22-21(33)23(34)31(3)26(37)30(22)2/h5-10,13-14,17,20H,4,11-12,15-16H2,1-3H3
InChIKeyKLOXIFDDFOWPKC-UHFFFAOYSA-N
XLogP0.63
TPSA143.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate (CID 3040272) is 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate is CCN(CCOC(=O)c1cccnc1)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1cccnc1.
What is the InChIKey of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate?
The InChIKey is KLOXIFDDFOWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O6/c1-4-32(11-12-38-24(35)18-7-5-9-27-13-18)15-20(39-25(36)19-8-6-10-28-14-19)16-33-17-29-22-21(33)23(34)31(3)26(37)30(22)2/h5-10,13-14,17,20H,4,11-12,15-16H2,1-3H3.
What are the key properties of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate?
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate has a molecular weight of 535.56 g/mol, XLogP of 0.63, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 3040272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).