4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one

C25H34ClN5O3S — CID 168963683

IUPAC4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(OC2CCN(SN3CCCC3)CC2)cc1
InChIInChI=1S/C25H34ClN5O3S/c26-24-23(27-16-19-4-3-15-33-18-19)17-28-31(25(24)32)20-5-7-21(8-6-20)34-22-9-13-30(14-10-22)35-29-11-1-2-12-29/h5-8,17,19,22,27H,1-4,9-16,18H2
InChIKeyIYKGIZIABDCVCJ-UHFFFAOYSA-N
MW520.10 g/mol
LogP4.23
Rot. Bonds8

About 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one

4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one (PubChem CID 168963683) has the molecular formula C25H34ClN5O3S and a molecular weight of 520.10 g/mol. Its IUPAC name is 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
PubChem CID168963683
Molecular FormulaC25H34ClN5O3S
Molecular Weight520.10 g/mol
Exact Mass519.21
IUPAC Name4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(OC2CCN(SN3CCCC3)CC2)cc1
InChIInChI=1S/C25H34ClN5O3S/c26-24-23(27-16-19-4-3-15-33-18-19)17-28-31(25(24)32)20-5-7-21(8-6-20)34-22-9-13-30(14-10-22)35-29-11-1-2-12-29/h5-8,17,19,22,27H,1-4,9-16,18H2
InChIKeyIYKGIZIABDCVCJ-UHFFFAOYSA-N
XLogP4.23
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
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-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963296
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964123
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one (CID 168963683) is 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(OC2CCN(SN3CCCC3)CC2)cc1.
What is the InChIKey of 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one?
The InChIKey is IYKGIZIABDCVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O3S/c26-24-23(27-16-19-4-3-15-33-18-19)17-28-31(25(24)32)20-5-7-21(8-6-20)34-22-9-13-30(14-10-22)35-29-11-1-2-12-29/h5-8,17,19,22,27H,1-4,9-16,18H2.
What are the key properties of 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one?
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one has a molecular weight of 520.10 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one is sourced from PubChem (CID 168963683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).