3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C19H19N5O3 — CID 162667680

IUPAC3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCOCC3)nc2)c1=O
InChIInChI=1S/C19H19N5O3/c25-18-16(22-11-13-3-1-2-6-20-13)17(19(18)26)23-14-4-5-15(21-12-14)24-7-9-27-10-8-24/h1-6,12,22-23H,7-11H2
InChIKeyBSXKHVOBAYRPPT-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.26
Rot. Bonds6

About 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162667680) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162667680
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCOCC3)nc2)c1=O
InChIInChI=1S/C19H19N5O3/c25-18-16(22-11-13-3-1-2-6-20-13)17(19(18)26)23-14-4-5-15(21-12-14)24-7-9-27-10-8-24/h1-6,12,22-23H,7-11H2
InChIKeyBSXKHVOBAYRPPT-UHFFFAOYSA-N
XLogP1.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-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 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162667680) is 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCOCC3)nc2)c1=O.
What is the InChIKey of 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BSXKHVOBAYRPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-18-16(22-11-13-3-1-2-6-20-13)17(19(18)26)23-14-4-5-15(21-12-14)24-7-9-27-10-8-24/h1-6,12,22-23H,7-11H2.
What are the key properties of 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 365.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162667680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).