4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one

C25H29N7O — CID 166562529

IUPAC4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one
SMILESCN1CCC(N2CCN(c3cnc4c(-c5c[nH]c(=O)c6ccccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C25H29N7O/c1-29-8-6-18(7-9-29)30-10-12-31(13-11-30)19-14-26-24-23(16-28-32(24)17-19)22-15-27-25(33)21-5-3-2-4-20(21)22/h2-5,14-18H,6-13H2,1H3,(H,27,33)
InChIKeySLYLMLDJDJJRGQ-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.45
Rot. Bonds3

About 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one

4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one (PubChem CID 166562529) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one
PubChem CID166562529
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one
SMILESCN1CCC(N2CCN(c3cnc4c(-c5c[nH]c(=O)c6ccccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C25H29N7O/c1-29-8-6-18(7-9-29)30-10-12-31(13-11-30)19-14-26-24-23(16-28-32(24)17-19)22-15-27-25(33)21-5-3-2-4-20(21)22/h2-5,14-18H,6-13H2,1H3,(H,27,33)
InChIKeySLYLMLDJDJJRGQ-UHFFFAOYSA-N
XLogP2.45
TPSA72.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one (CID 166562529) is 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one is CN1CCC(N2CCN(c3cnc4c(-c5c[nH]c(=O)c6ccccc56)cnn4c3)CC2)CC1.
What is the InChIKey of 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one?
The InChIKey is SLYLMLDJDJJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-29-8-6-18(7-9-29)30-10-12-31(13-11-30)19-14-26-24-23(16-28-32(24)17-19)22-15-27-25(33)21-5-3-2-4-20(21)22/h2-5,14-18H,6-13H2,1H3,(H,27,33).
What are the key properties of 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one?
4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one has a molecular weight of 443.56 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166562529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).