[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C26H33N7O3 — CID 122339504

IUPAC[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(C)nc(N5CCCC5)n4)CC3)n(C)n2)c1
InChIInChI=1S/C26H33N7O3/c1-18-15-24(28-26(27-18)33-9-5-6-10-33)31-11-13-32(14-12-31)25(34)22-17-21(29-30(22)2)20-16-19(35-3)7-8-23(20)36-4/h7-8,15-17H,5-6,9-14H2,1-4H3
InChIKeyIMTGBZVTYMGKDQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.77
Rot. Bonds6

About [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122339504) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122339504
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(C)nc(N5CCCC5)n4)CC3)n(C)n2)c1
InChIInChI=1S/C26H33N7O3/c1-18-15-24(28-26(27-18)33-9-5-6-10-33)31-11-13-32(14-12-31)25(34)22-17-21(29-30(22)2)20-16-19(35-3)7-8-23(20)36-4/h7-8,15-17H,5-6,9-14H2,1-4H3
InChIKeyIMTGBZVTYMGKDQ-UHFFFAOYSA-N
XLogP2.77
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344142
[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-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346146
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344796
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122333855
[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
3-(2,5-dimethoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294915
[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-phenylpiperazin-1-yl)methanone
CID 121084114
3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122287834
[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
(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333358

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122339504) is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(C)nc(N5CCCC5)n4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is IMTGBZVTYMGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-18-15-24(28-26(27-18)33-9-5-6-10-33)31-11-13-32(14-12-31)25(34)22-17-21(29-30(22)2)20-16-19(35-3)7-8-23(20)36-4/h7-8,15-17H,5-6,9-14H2,1-4H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 491.60 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122339504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).