[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C27H32N8O3 — CID 122345125

IUPAC[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(-n5cnc(C)c5C)nc(C)n4)CC3)n(C)n2)c1
InChIInChI=1S/C27H32N8O3/c1-17-18(2)35(16-28-17)26-15-25(29-19(3)30-26)33-9-11-34(12-10-33)27(36)23-14-22(31-32(23)4)21-13-20(37-5)7-8-24(21)38-6/h7-8,13-16H,9-12H2,1-6H3
InChIKeyFDNMEPKJBZFVLQ-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.97
Rot. Bonds6

About [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122345125) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122345125
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(-n5cnc(C)c5C)nc(C)n4)CC3)n(C)n2)c1
InChIInChI=1S/C27H32N8O3/c1-17-18(2)35(16-28-17)26-15-25(29-19(3)30-26)33-9-11-34(12-10-33)27(36)23-14-22(31-32(23)4)21-13-20(37-5)7-8-24(21)38-6/h7-8,13-16H,9-12H2,1-6H3
InChIKeyFDNMEPKJBZFVLQ-UHFFFAOYSA-N
XLogP2.97
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342901
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348712
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339504
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344796
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626649
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344142
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122344995
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340542
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346146
(4-cyclopropylsulfonylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121089087
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 122345134

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 122345125) is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(-n5cnc(C)c5C)nc(C)n4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FDNMEPKJBZFVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-17-18(2)35(16-28-17)26-15-25(29-19(3)30-26)33-9-11-34(12-10-33)27(36)23-14-22(31-32(23)4)21-13-20(37-5)7-8-24(21)38-6/h7-8,13-16H,9-12H2,1-6H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 516.61 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122345125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).