1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone

C27H28FN7O — CID 134326864

IUPAC1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc6c(c5C)CNCC6)nc34)cc2)CC1
InChIInChI=1S/C27H28FN7O/c1-16-21-14-29-8-7-19(21)13-22(28)24(16)27-30-15-23-26(31-27)25(33-32-23)18-3-5-20(6-4-18)35-11-9-34(10-12-35)17(2)36/h3-6,13,15,29H,7-12,14H2,1-2H3,(H,32,33)
InChIKeyJRYFQYFEJIVXEY-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.45
Rot. Bonds3

About 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 134326864) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID134326864
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc6c(c5C)CNCC6)nc34)cc2)CC1
InChIInChI=1S/C27H28FN7O/c1-16-21-14-29-8-7-19(21)13-22(28)24(16)27-30-15-23-26(31-27)25(33-32-23)18-3-5-20(6-4-18)35-11-9-34(10-12-35)17(2)36/h3-6,13,15,29H,7-12,14H2,1-2H3,(H,32,33)
InChIKeyJRYFQYFEJIVXEY-UHFFFAOYSA-N
XLogP3.45
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone (CID 134326864) is 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc6c(c5C)CNCC6)nc34)cc2)CC1.
What is the InChIKey of 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is JRYFQYFEJIVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-16-21-14-29-8-7-19(21)13-22(28)24(16)27-30-15-23-26(31-27)25(33-32-23)18-3-5-20(6-4-18)35-11-9-34(10-12-35)17(2)36/h3-6,13,15,29H,7-12,14H2,1-2H3,(H,32,33).
What are the key properties of 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 485.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(6-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134326864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).