[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C21H29N7O3S — CID 122347059

IUPAC[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1cccc(Nc2ccc(N3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nn2)n1
InChIInChI=1S/C21H29N7O3S/c1-16-4-3-5-18(22-16)23-19-6-7-20(25-24-19)26-12-14-27(15-13-26)21(29)17-8-10-28(11-9-17)32(2,30)31/h3-7,17H,8-15H2,1-2H3,(H,22,23,24)
InChIKeyFZXDTUNNDNDMCF-UHFFFAOYSA-N
MW459.58 g/mol
LogP1.24
Rot. Bonds5

About [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 122347059) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID122347059
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC Name[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1cccc(Nc2ccc(N3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nn2)n1
InChIInChI=1S/C21H29N7O3S/c1-16-4-3-5-18(22-16)23-19-6-7-20(25-24-19)26-12-14-27(15-13-26)21(29)17-8-10-28(11-9-17)32(2,30)31/h3-7,17H,8-15H2,1-2H3,(H,22,23,24)
InChIKeyFZXDTUNNDNDMCF-UHFFFAOYSA-N
XLogP1.24
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 42111751
3,4-dihydro-2H-chromen-2-yl-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347236
1-(4-fluorophenyl)-4-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122347120
1-[4-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122347231
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 122347093
N-(4-fluorophenyl)-4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carboxamide
CID 42111775
N-(4-chlorophenyl)-4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carboxamide
CID 50947917
(4-bromophenyl)-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121064797
(4-fluorophenyl)-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111756
(4-methoxyphenyl)-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 50947588
(1-methylsulfonylpiperidin-4-yl)-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058275
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347173

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 122347059) is [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is Cc1cccc(Nc2ccc(N3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nn2)n1.
What is the InChIKey of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is FZXDTUNNDNDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-16-4-3-5-18(22-16)23-19-6-7-20(25-24-19)26-12-14-27(15-13-26)21(29)17-8-10-28(11-9-17)32(2,30)31/h3-7,17H,8-15H2,1-2H3,(H,22,23,24).
What are the key properties of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 459.58 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 122347059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).