3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

C19H15N7O — CID 155528401

IUPAC3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOCc1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N7O/c1-27-12-16-18(17-6-3-8-22-26(17)25-16)15-7-9-21-19(24-15)23-14-5-2-4-13(10-14)11-20/h2-10H,12H2,1H3,(H,21,23,24)
InChIKeyJUDAUPBGIVZYEM-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.95
Rot. Bonds5

About 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155528401) has the molecular formula C19H15N7O and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID155528401
Molecular FormulaC19H15N7O
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOCc1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N7O/c1-27-12-16-18(17-6-3-8-22-26(17)25-16)15-7-9-21-19(24-15)23-14-5-2-4-13(10-14)11-20/h2-10H,12H2,1H3,(H,21,23,24)
InChIKeyJUDAUPBGIVZYEM-UHFFFAOYSA-N
XLogP2.95
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 20
CID 6539362
Pyrazolo[1,5-b]pyridazine deriv. 39
CID 6539381
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
Pyrazolo[1,5-b]pyridazine deriv. 44
CID 6539386
Pyrazolo[1,5-b]pyridazine deriv. 49
CID 6539391
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
CID 155804434
2-(Methoxymethyl)-3,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2236969
3-[(4-Pyrazolo[1,5-b]pyridazin-3-yl-2-pyrimidinyl)amino]benzonitrile
CID 10308522
4-N-butyl-5-[(1-methylindazol-3-yl)methoxy]pyrimidine-2,4-diamine
CID 89966820
7-Amino-2-(methoxymethyl)-3-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2235995
N-(3-methylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 86226748

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (CID 155528401) is 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is COCc1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is JUDAUPBGIVZYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O/c1-27-12-16-18(17-6-3-8-22-26(17)25-16)15-7-9-21-19(24-15)23-14-5-2-4-13(10-14)11-20/h2-10H,12H2,1H3,(H,21,23,24).
What are the key properties of 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 357.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(methoxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155528401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).