[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone

C26H34N8O2 — CID 122333855

IUPAC[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)n(C)n2)c1
InChIInChI=1S/C26H34N8O2/c1-19-16-24(32-10-8-30(2)9-11-32)28-26(27-19)34-14-12-33(13-15-34)25(35)23-18-22(29-31(23)3)20-6-5-7-21(17-20)36-4/h5-7,16-18H,8-15H2,1-4H3
InChIKeyMEAYPFNCEIZKDM-UHFFFAOYSA-N
MW490.61 g/mol
LogP1.91
Rot. Bonds5

About [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 122333855) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID122333855
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)n(C)n2)c1
InChIInChI=1S/C26H34N8O2/c1-19-16-24(32-10-8-30(2)9-11-32)28-26(27-19)34-14-12-33(13-15-34)25(35)23-18-22(29-31(23)3)20-6-5-7-21(17-20)36-4/h5-7,16-18H,8-15H2,1-4H3
InChIKeyMEAYPFNCEIZKDM-UHFFFAOYSA-N
XLogP1.91
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340542
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348460
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332622
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339504
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122345960
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(1,3-thiazolidin-3-yl)methanone
CID 122332132
[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122335592
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 122340074
3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294975

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 122333855) is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is MEAYPFNCEIZKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-19-16-24(32-10-8-30(2)9-11-32)28-26(27-19)34-14-12-33(13-15-34)25(35)23-18-22(29-31(23)3)20-6-5-7-21(17-20)36-4/h5-7,16-18H,8-15H2,1-4H3.
What are the key properties of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 490.61 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122333855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).