3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

C19H15N7O2 — CID 155518253

IUPAC3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc2c(-c3ccnc(Nc4cccc(C#N)c4)n3)c(CO)nn2n1
InChIInChI=1S/C19H15N7O2/c1-28-17-6-5-16-18(15(11-27)24-26(16)25-17)14-7-8-21-19(23-14)22-13-4-2-3-12(9-13)10-20/h2-9,27H,11H2,1H3,(H,21,22,23)
InChIKeyPSGHXRCZSCSQSF-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.30
Rot. Bonds5

About 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155518253) has the molecular formula C19H15N7O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID155518253
Molecular FormulaC19H15N7O2
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc2c(-c3ccnc(Nc4cccc(C#N)c4)n3)c(CO)nn2n1
InChIInChI=1S/C19H15N7O2/c1-28-17-6-5-16-18(15(11-27)24-26(16)25-17)14-7-8-21-19(23-14)22-13-4-2-3-12(9-13)10-20/h2-9,27H,11H2,1H3,(H,21,22,23)
InChIKeyPSGHXRCZSCSQSF-UHFFFAOYSA-N
XLogP2.30
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

Sgc-clk-1
CID 6539389
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
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. 42
CID 6539384
Pyrazolo[1,5-b]pyridazine deriv. 44
CID 6539386
Pyrazolo[1,5-b]pyridazine deriv. 45
CID 6539387
Pyrazolo[1,5-b]pyridazine deriv. 49
CID 6539391

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile (CID 155518253) is 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is COc1ccc2c(-c3ccnc(Nc4cccc(C#N)c4)n3)c(CO)nn2n1.
What is the InChIKey of 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PSGHXRCZSCSQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2/c1-28-17-6-5-16-18(15(11-27)24-26(16)25-17)14-7-8-21-19(23-14)22-13-4-2-3-12(9-13)10-20/h2-9,27H,11H2,1H3,(H,21,22,23).
What are the key properties of 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 373.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(hydroxymethyl)-6-methoxypyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155518253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).