[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone

C22H24N6O — CID 122174435

IUPAC[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCCC1
InChIInChI=1S/C22H24N6O/c29-21(27-10-3-4-11-27)19-16-25-20(18-7-2-1-6-17(18)19)26-12-14-28(15-13-26)22-23-8-5-9-24-22/h1-2,5-9,16H,3-4,10-15H2
InChIKeyLFJVZCJVNSRCDQ-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.59
Rot. Bonds3

About [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone

[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 122174435) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID122174435
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCCC1
InChIInChI=1S/C22H24N6O/c29-21(27-10-3-4-11-27)19-16-25-20(18-7-2-1-6-17(18)19)26-12-14-28(15-13-26)22-23-8-5-9-24-22/h1-2,5-9,16H,3-4,10-15H2
InChIKeyLFJVZCJVNSRCDQ-UHFFFAOYSA-N
XLogP2.59
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 22334042
(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
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 5052677
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932774
[6-chloro-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825143
N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174450
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474

Frequently Asked Questions

What is the IUPAC name of [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone (CID 122174435) is [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCCC1.
What is the InChIKey of [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LFJVZCJVNSRCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c29-21(27-10-3-4-11-27)19-16-25-20(18-7-2-1-6-17(18)19)26-12-14-28(15-13-26)22-23-8-5-9-24-22/h1-2,5-9,16H,3-4,10-15H2.
What are the key properties of [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 388.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 122174435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).