[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone

C17H24N8O — CID 122333055

IUPAC[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)c3cn(C)nn3)CC2)n1
InChIInChI=1S/C17H24N8O/c1-13-11-15(23-5-3-4-6-23)19-17(18-13)25-9-7-24(8-10-25)16(26)14-12-22(2)21-20-14/h11-12H,3-10H2,1-2H3
InChIKeyBTJHOQAKWMHJGX-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.48
Rot. Bonds3

About [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone

[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 122333055) has the molecular formula C17H24N8O and a molecular weight of 356.43 g/mol. Its IUPAC name is [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID122333055
Molecular FormulaC17H24N8O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)c3cn(C)nn3)CC2)n1
InChIInChI=1S/C17H24N8O/c1-13-11-15(23-5-3-4-6-23)19-17(18-13)25-9-7-24(8-10-25)16(26)14-12-22(2)21-20-14/h11-12H,3-10H2,1-2H3
InChIKeyBTJHOQAKWMHJGX-UHFFFAOYSA-N
XLogP0.48
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1-methyltriazol-4-yl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342905
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(3-methoxy-1-methylpyrazol-4-yl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339747
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333056
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 56700437
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122333095
[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 122336407

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone (CID 122333055) is [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone is Cc1cc(N2CCCC2)nc(N2CCN(C(=O)c3cn(C)nn3)CC2)n1.
What is the InChIKey of [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is BTJHOQAKWMHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O/c1-13-11-15(23-5-3-4-6-23)19-17(18-13)25-9-7-24(8-10-25)16(26)14-12-22(2)21-20-14/h11-12H,3-10H2,1-2H3.
What are the key properties of [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone?
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 122333055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).