8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

C23H25N7O3 — CID 67054424

IUPAC8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC(=O)c4ccncc4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25N7O3/c1-3-11-29-21-19(22(32)30(12-4-2)23(29)33)27-20(28-21)16-5-6-18(25-13-16)26-14-17(31)15-7-9-24-10-8-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyATWSIEZMFWQLEA-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.46
Rot. Bonds9

About 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 67054424) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID67054424
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC(=O)c4ccncc4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25N7O3/c1-3-11-29-21-19(22(32)30(12-4-2)23(29)33)27-20(28-21)16-5-6-18(25-13-16)26-14-17(31)15-7-9-24-10-8-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyATWSIEZMFWQLEA-UHFFFAOYSA-N
XLogP2.46
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 67054424) is 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(NCC(=O)c4ccncc4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ATWSIEZMFWQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-3-11-29-21-19(22(32)30(12-4-2)23(29)33)27-20(28-21)16-5-6-18(25-13-16)26-14-17(31)15-7-9-24-10-8-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 447.50 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 67054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).