isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C24H28N6O — CID 122333323

IUPACisoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3nccc4ccccc34)CC2)n1
InChIInChI=1S/C24H28N6O/c1-18-17-21(28-11-5-2-6-12-28)27-24(26-18)30-15-13-29(14-16-30)23(31)22-20-8-4-3-7-19(20)9-10-25-22/h3-4,7-10,17H,2,5-6,11-16H2,1H3
InChIKeyVUKFXOFSYWAPMW-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.29
Rot. Bonds3

About isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 122333323) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID122333323
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Nameisoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3nccc4ccccc34)CC2)n1
InChIInChI=1S/C24H28N6O/c1-18-17-21(28-11-5-2-6-12-28)27-24(26-18)30-15-13-29(14-16-30)23(31)22-20-8-4-3-7-19(20)9-10-25-22/h3-4,7-10,17H,2,5-6,11-16H2,1H3
InChIKeyVUKFXOFSYWAPMW-UHFFFAOYSA-N
XLogP3.29
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 56700437
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 56699579
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524
1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031877
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122339806
2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339470

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 122333323) is isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3nccc4ccccc34)CC2)n1.
What is the InChIKey of isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is VUKFXOFSYWAPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-18-17-21(28-11-5-2-6-12-28)27-24(26-18)30-15-13-29(14-16-30)23(31)22-20-8-4-3-7-19(20)9-10-25-22/h3-4,7-10,17H,2,5-6,11-16H2,1H3.
What are the key properties of isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 416.53 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122333323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).