4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one

C21H21ClN4O3 — CID 168964631

IUPAC4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C21H21ClN4O3/c22-20-19(24-12-15-2-1-11-28-14-15)13-25-26(21(20)27)16-3-5-17(6-4-16)29-18-7-9-23-10-8-18/h3-10,13,15,24H,1-2,11-12,14H2/t15-/m0/s1
InChIKeyXWJKUXOICXBHMA-HNNXBMFYSA-N
MW412.88 g/mol
LogP3.91
Rot. Bonds6

About 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one

4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one (PubChem CID 168964631) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
PubChem CID168964631
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C21H21ClN4O3/c22-20-19(24-12-15-2-1-11-28-14-15)13-25-26(21(20)27)16-3-5-17(6-4-16)29-18-7-9-23-10-8-18/h3-10,13,15,24H,1-2,11-12,14H2/t15-/m0/s1
InChIKeyXWJKUXOICXBHMA-HNNXBMFYSA-N
XLogP3.91
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-2-isoquinolin-6-yl-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964067
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one (CID 168964631) is 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one is O=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one?
The InChIKey is XWJKUXOICXBHMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-20-19(24-12-15-2-1-11-28-14-15)13-25-26(21(20)27)16-3-5-17(6-4-16)29-18-7-9-23-10-8-18/h3-10,13,15,24H,1-2,11-12,14H2/t15-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one?
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one has a molecular weight of 412.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one is sourced from PubChem (CID 168964631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).