[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone

C28H28FN7O — CID 22334042

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H28FN7O/c29-24-8-3-4-9-25(24)33-12-16-35(17-13-33)27(37)23-20-32-26(22-7-2-1-6-21(22)23)34-14-18-36(19-15-34)28-30-10-5-11-31-28/h1-11,20H,12-19H2
InChIKeyQKJXIKGUKHNMAX-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.45
Rot. Bonds4

About [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (PubChem CID 22334042) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
PubChem CID22334042
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H28FN7O/c29-24-8-3-4-9-25(24)33-12-16-35(17-13-33)27(37)23-20-32-26(22-7-2-1-6-21(22)23)34-14-18-36(19-15-34)28-30-10-5-11-31-28/h1-11,20H,12-19H2
InChIKeyQKJXIKGUKHNMAX-UHFFFAOYSA-N
XLogP3.45
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174457
[4-(2-fluorophenyl)piperazin-1-yl]-quinolin-4-ylmethanone
CID 110694885
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109029805
[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 5052677

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (CID 22334042) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The InChIKey is QKJXIKGUKHNMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c29-24-8-3-4-9-25(24)33-12-16-35(17-13-33)27(37)23-20-32-26(22-7-2-1-6-21(22)23)34-14-18-36(19-15-34)28-30-10-5-11-31-28/h1-11,20H,12-19H2.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone has a molecular weight of 497.58 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is sourced from PubChem (CID 22334042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).