6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile

C21H27N7O2 — CID 129324157

IUPAC6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
SMILESCC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)CNc3ccc(C#N)cn3)C2)c(=O)c1
InChIInChI=1S/C21H27N7O2/c1-15(2)26(3)18-9-20(29)28(25-12-18)17-5-4-8-27(14-17)21(30)13-24-19-7-6-16(10-22)11-23-19/h6-7,9,11-12,15,17H,4-5,8,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyJJBZJXDTIWCFRP-QGZVFWFLSA-N
MW409.49 g/mol
LogP1.63
Rot. Bonds6

About 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile

6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile (PubChem CID 129324157) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
PubChem CID129324157
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
SMILESCC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)CNc3ccc(C#N)cn3)C2)c(=O)c1
InChIInChI=1S/C21H27N7O2/c1-15(2)26(3)18-9-20(29)28(25-12-18)17-5-4-8-27(14-17)21(30)13-24-19-7-6-16(10-22)11-23-19/h6-7,9,11-12,15,17H,4-5,8,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyJJBZJXDTIWCFRP-QGZVFWFLSA-N
XLogP1.63
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[methyl(propan-2-yl)amino]-2-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 129325553
2-[1-(3-ethyltriazole-4-carbonyl)piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
CID 128524139
5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 129323555
5-[methyl(propan-2-yl)amino]-2-[(3S)-1-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 129324133
2-[1-(2-amino-2-methylpropyl)piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one;hydrochloride
CID 120857935
5-[methyl(propan-2-yl)amino]-2-[(3R)-1-(2-methyl-4-pyridinyl)piperidin-3-yl]pyridazin-3-one
CID 124881433
5-[methyl(propan-2-yl)amino]-2-[(3S)-1-(2-methyl-4-pyridinyl)piperidin-3-yl]pyridazin-3-one
CID 124881432
2-[1-(3,4-dihydro-2H-pyran-2-ylmethyl)piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
CID 122139461
1-[2-(4-cyanoanilino)acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 51099242
2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
CID 129324233
5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[(1-phenylimidazol-2-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 129323669
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 115576194

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile (CID 129324157) is 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile is CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)CNc3ccc(C#N)cn3)C2)c(=O)c1.
What is the InChIKey of 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?
The InChIKey is JJBZJXDTIWCFRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-15(2)26(3)18-9-20(29)28(25-12-18)17-5-4-8-27(14-17)21(30)13-24-19-7-6-16(10-22)11-23-19/h6-7,9,11-12,15,17H,4-5,8,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?
6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3R)-3-[4-[methyl(propan-2-yl)amino]-6-oxopyridazin-1-yl]piperidin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 129324157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).