2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C22H29N7O — CID 129325061

IUPAC2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn([C@H]3CCCN(Cc4cccc5nccn45)C3)c(=O)c2)CC1
InChIInChI=1S/C22H29N7O/c1-25-10-12-27(13-11-25)20-14-22(30)29(24-15-20)19-5-3-8-26(17-19)16-18-4-2-6-21-23-7-9-28(18)21/h2,4,6-7,9,14-15,19H,3,5,8,10-13,16-17H2,1H3/t19-/m0/s1
InChIKeyVWDYKJMWDBIUPD-IBGZPJMESA-N
MW407.52 g/mol
LogP1.48
Rot. Bonds4

About 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 129325061) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID129325061
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn([C@H]3CCCN(Cc4cccc5nccn45)C3)c(=O)c2)CC1
InChIInChI=1S/C22H29N7O/c1-25-10-12-27(13-11-25)20-14-22(30)29(24-15-20)19-5-3-8-26(17-19)16-18-4-2-6-21-23-7-9-28(18)21/h2,4,6-7,9,14-15,19H,3,5,8,10-13,16-17H2,1H3/t19-/m0/s1
InChIKeyVWDYKJMWDBIUPD-IBGZPJMESA-N
XLogP1.48
TPSA61.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128991314
3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129323874
5-(4-methylpiperazin-1-yl)-2-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]pyridazin-3-one
CID 128990617
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
CID 129323751
2-[1-(2,2-dimethylpropyl)piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128971692
5-(azetidin-1-yl)-2-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 128968445
5-(4-hydroxypiperidin-1-yl)-2-[(3S)-1-(quinolin-2-ylmethyl)piperidin-3-yl]pyridazin-3-one
CID 129324498
2-[1-[2-(3-fluorophenoxy)ethyl]piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128972108
5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[(1-phenylimidazol-2-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 129323669
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128987682
2-[(3S)-1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129323592
5-[[(3R)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 129488793

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 129325061) is 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn([C@H]3CCCN(Cc4cccc5nccn45)C3)c(=O)c2)CC1.
What is the InChIKey of 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is VWDYKJMWDBIUPD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N7O/c1-25-10-12-27(13-11-25)20-14-22(30)29(24-15-20)19-5-3-8-26(17-19)16-18-4-2-6-21-23-7-9-28(18)21/h2,4,6-7,9,14-15,19H,3,5,8,10-13,16-17H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 407.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 129325061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).