3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one

C22H28ClN5O2 — CID 123345805

IUPAC3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
SMILESCC(C)(C)NCc1nn(CC2(n3cc(Cl)c4cccnc43)CCCC2)cc(O)c1=O
InChIInChI=1S/C22H28ClN5O2/c1-21(2,3)25-11-17-19(30)18(29)13-27(26-17)14-22(8-4-5-9-22)28-12-16(23)15-7-6-10-24-20(15)28/h6-7,10,12-13,25,29H,4-5,8-9,11,14H2,1-3H3
InChIKeyARTAUZACGAFGOX-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.81
Rot. Bonds5

About 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one

3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one (PubChem CID 123345805) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one.

Molecular Properties

Compound Name3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
PubChem CID123345805
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
SMILESCC(C)(C)NCc1nn(CC2(n3cc(Cl)c4cccnc43)CCCC2)cc(O)c1=O
InChIInChI=1S/C22H28ClN5O2/c1-21(2,3)25-11-17-19(30)18(29)13-27(26-17)14-22(8-4-5-9-22)28-12-16(23)15-7-6-10-24-20(15)28/h6-7,10,12-13,25,29H,4-5,8-9,11,14H2,1-3H3
InChIKeyARTAUZACGAFGOX-UHFFFAOYSA-N
XLogP3.81
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
CID 144808005
5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridazine-3-carboxylic acid
CID 123399268
5-hydroxy-1-[[1-(3-methoxypyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-N-methyl-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-1-[[1-(5-methylquinolin-7-yl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 144807883
5-hydroxy-4-oxo-1-[[1-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]methyl]pyridine-3-carboxylic acid
CID 58067628
ethane;1-[[1-(4-fluoroindol-1-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-1-[[1-[(3-methylpyrrolo[2,3-b]pyridin-1-yl)methyl]cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 144807972
N,6-dimethyl-5-[(methylideneamino)methylideneamino]-1-[[1-(3-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 139351058
5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
CID 90429399
2-methyl-N-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]propan-2-amine
CID 66412030
1-[[2-(4-tert-butylphenyl)phenyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;1-(2-cyclohexyl-2-phenylethyl)-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;1-(2-cyclopentyl-2-phenylethyl)-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;N-cyclopropyl-5-hydroxy-1-[[1-(3-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide;1-(2,2-diphenylethyl)-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-4-oxo-1-[(2-phenylphenyl)methyl]pyridazine-3-carboxamide;5-hydroxy-1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-oxopyridazine-3-carboxylic acid
CID 161390849
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
CID 67794423
2-amino-3-(3-chloropyrrolo[2,3-b]pyridin-1-yl)propanoic acid
CID 167727256
N-[[1-(cyclopropylmethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-methylpropan-2-amine
CID 106930170

Frequently Asked Questions

What is the IUPAC name of 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
The IUPAC name of 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one (CID 123345805) is 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one.
What is the SMILES notation for 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
The canonical SMILES for 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one is CC(C)(C)NCc1nn(CC2(n3cc(Cl)c4cccnc43)CCCC2)cc(O)c1=O.
What is the InChIKey of 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
The InChIKey is ARTAUZACGAFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-21(2,3)25-11-17-19(30)18(29)13-27(26-17)14-22(8-4-5-9-22)28-12-16(23)15-7-6-10-24-20(15)28/h6-7,10,12-13,25,29H,4-5,8-9,11,14H2,1-3H3.
What are the key properties of 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one has a molecular weight of 429.95 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one is sourced from PubChem (CID 123345805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).