3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile

C26H29N7O — CID 134576921

IUPAC3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
SMILESCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(C#N)c1
InChIInChI=1S/C26H29N7O/c1-17-24-18(2)33(31-25(24)26(30-29-17)32(4)5)21-11-6-7-12-23(21)34-22(13-14-28-3)20-10-8-9-19(15-20)16-27/h6-12,15,22,28H,13-14H2,1-5H3
InChIKeyWCTALYYKIALYTN-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.10
Rot. Bonds8

About 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile

3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile (PubChem CID 134576921) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
PubChem CID134576921
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
SMILESCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(C#N)c1
InChIInChI=1S/C26H29N7O/c1-17-24-18(2)33(31-25(24)26(30-29-17)32(4)5)21-11-6-7-12-23(21)34-22(13-14-28-3)20-10-8-9-19(15-20)16-27/h6-12,15,22,28H,13-14H2,1-5H3
InChIKeyWCTALYYKIALYTN-UHFFFAOYSA-N
XLogP4.10
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N,3,4-tetramethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576941
N-(2-methoxyethyl)-N,3,4-trimethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576985
3-[2-(3,4-dimethyl-7-propan-2-ylpyrazolo[3,4-d]pyridazin-2-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 134576900
[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 134564228
2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde
CID 139486933
4-[1-[5-amino-6-(dimethylamino)-3-methylpyridazin-4-yl]ethylideneamino]-3-[3-(methylamino)-1-phenylpropoxy]phenol
CID 137299888
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
3-[(2-iodo-3-pyridinyl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 25125568
N-methyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 12807459
bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67629133

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile?
The IUPAC name of 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile (CID 134576921) is 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile.
What is the SMILES notation for 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile?
The canonical SMILES for 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile is CNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile?
The InChIKey is WCTALYYKIALYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-17-24-18(2)33(31-25(24)26(30-29-17)32(4)5)21-11-6-7-12-23(21)34-22(13-14-28-3)20-10-8-9-19(15-20)16-27/h6-12,15,22,28H,13-14H2,1-5H3.
What are the key properties of 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile?
3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile has a molecular weight of 455.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile is sourced from PubChem (CID 134576921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).