4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one

C25H26ClF3N6O4 — CID 146448021

IUPAC4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(nc(NCCO)nc3Oc3ccccc3C(F)(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C25H26ClF3N6O4/c26-21-18(13-31-35(23(21)37)20-7-3-4-12-38-20)34-10-8-15-17(14-34)32-24(30-9-11-36)33-22(15)39-19-6-2-1-5-16(19)25(27,28)29/h1-2,5-6,13,20,36H,3-4,7-12,14H2,(H,30,32,33)
InChIKeyGIURBKCKZBGKJD-UHFFFAOYSA-N
MW566.97 g/mol
LogP4.16
Rot. Bonds7

About 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 146448021) has the molecular formula C25H26ClF3N6O4 and a molecular weight of 566.97 g/mol. Its IUPAC name is 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID146448021
Molecular FormulaC25H26ClF3N6O4
Molecular Weight566.97 g/mol
Exact Mass566.17
IUPAC Name4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(nc(NCCO)nc3Oc3ccccc3C(F)(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C25H26ClF3N6O4/c26-21-18(13-31-35(23(21)37)20-7-3-4-12-38-20)34-10-8-15-17(14-34)32-24(30-9-11-36)33-22(15)39-19-6-2-1-5-16(19)25(27,28)29/h1-2,5-6,13,20,36H,3-4,7-12,14H2,(H,30,32,33)
InChIKeyGIURBKCKZBGKJD-UHFFFAOYSA-N
XLogP4.16
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.97
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one 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 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 146448021) is 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCc3c(nc(NCCO)nc3Oc3ccccc3C(F)(F)F)C2)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is GIURBKCKZBGKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O4/c26-21-18(13-31-35(23(21)37)20-7-3-4-12-38-20)34-10-8-15-17(14-34)32-24(30-9-11-36)33-22(15)39-19-6-2-1-5-16(19)25(27,28)29/h1-2,5-6,13,20,36H,3-4,7-12,14H2,(H,30,32,33).
What are the key properties of 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 566.97 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 146448021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).