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

C27H28N8O — CID 3245665

IUPAC(4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H28N8O/c36-26(34-16-12-32(13-17-34)24-8-3-4-9-28-24)23-20-31-25(22-7-2-1-6-21(22)23)33-14-18-35(19-15-33)27-29-10-5-11-30-27/h1-11,20H,12-19H2
InChIKeyBRCLUAPSDFUPCL-UHFFFAOYSA-N
MW480.58 g/mol
LogP2.71
Rot. Bonds4

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

(4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (PubChem CID 3245665) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
PubChem CID3245665
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name(4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H28N8O/c36-26(34-16-12-32(13-17-34)24-8-3-4-9-28-24)23-20-31-25(22-7-2-1-6-21(22)23)33-14-18-35(19-15-33)27-29-10-5-11-30-27/h1-11,20H,12-19H2
InChIKeyBRCLUAPSDFUPCL-UHFFFAOYSA-N
XLogP2.71
TPSA81.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The IUPAC name of (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (CID 3245665) is (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.
What is the SMILES notation for (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The canonical SMILES for (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The InChIKey is BRCLUAPSDFUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c36-26(34-16-12-32(13-17-34)24-8-3-4-9-28-24)23-20-31-25(22-7-2-1-6-21(22)23)33-14-18-35(19-15-33)27-29-10-5-11-30-27/h1-11,20H,12-19H2.
What are the key properties of (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
(4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone has a molecular weight of 480.58 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-ylpiperazin-1-yl)-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is sourced from PubChem (CID 3245665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).