6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile

C25H25N9O — CID 142469247

IUPAC6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(=O)c1cnc2cc(-c3cccnc3)nn2c1N[C@@H]1CCN(c2ccc(C#N)nn2)CC1(C)C
InChIInChI=1S/C25H25N9O/c1-16(35)19-14-28-23-11-20(17-5-4-9-27-13-17)32-34(23)24(19)29-21-8-10-33(15-25(21,2)3)22-7-6-18(12-26)30-31-22/h4-7,9,11,13-14,21,29H,8,10,15H2,1-3H3/t21-/m1/s1
InChIKeyVRJVXDBWJFMGTO-OAQYLSRUSA-N
MW467.54 g/mol
LogP3.37
Rot. Bonds5

About 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile

6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 142469247) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile
PubChem CID142469247
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(=O)c1cnc2cc(-c3cccnc3)nn2c1N[C@@H]1CCN(c2ccc(C#N)nn2)CC1(C)C
InChIInChI=1S/C25H25N9O/c1-16(35)19-14-28-23-11-20(17-5-4-9-27-13-17)32-34(23)24(19)29-21-8-10-33(15-25(21,2)3)22-7-6-18(12-26)30-31-22/h4-7,9,11,13-14,21,29H,8,10,15H2,1-3H3/t21-/m1/s1
InChIKeyVRJVXDBWJFMGTO-OAQYLSRUSA-N
XLogP3.37
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile (CID 142469247) is 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile is CC(=O)c1cnc2cc(-c3cccnc3)nn2c1N[C@@H]1CCN(c2ccc(C#N)nn2)CC1(C)C.
What is the InChIKey of 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is VRJVXDBWJFMGTO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N9O/c1-16(35)19-14-28-23-11-20(17-5-4-9-27-13-17)32-34(23)24(19)29-21-8-10-33(15-25(21,2)3)22-7-6-18(12-26)30-31-22/h4-7,9,11,13-14,21,29H,8,10,15H2,1-3H3/t21-/m1/s1.
What are the key properties of 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile?
6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 467.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-4-[(6-acetyl-2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,3-dimethylpiperidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 142469247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).