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

C28H31N7O2 — CID 122348460

IUPAC[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4cc(C)nc(Nc5ccc(C)cc5)n4)CC3)n(C)n2)c1
InChIInChI=1S/C28H31N7O2/c1-19-8-10-22(11-9-19)30-28-29-20(2)16-26(31-28)34-12-14-35(15-13-34)27(36)25-18-24(32-33(25)3)21-6-5-7-23(17-21)37-4/h5-11,16-18H,12-15H2,1-4H3,(H,29,30,31)
InChIKeyOQPUXJCMEIPNGZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.21
Rot. Bonds6

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

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122348460) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122348460
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4cc(C)nc(Nc5ccc(C)cc5)n4)CC3)n(C)n2)c1
InChIInChI=1S/C28H31N7O2/c1-19-8-10-22(11-9-19)30-28-29-20(2)16-26(31-28)34-12-14-35(15-13-34)27(36)25-18-24(32-33(25)3)21-6-5-7-23(17-21)37-4/h5-11,16-18H,12-15H2,1-4H3,(H,29,30,31)
InChIKeyOQPUXJCMEIPNGZ-UHFFFAOYSA-N
XLogP4.21
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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-(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-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332622
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122345960
3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294975
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348712
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347716
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122348460) is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C)nc(Nc5ccc(C)cc5)n4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OQPUXJCMEIPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-19-8-10-22(11-9-19)30-28-29-20(2)16-26(31-28)34-12-14-35(15-13-34)27(36)25-18-24(32-33(25)3)21-6-5-7-23(17-21)37-4/h5-11,16-18H,12-15H2,1-4H3,(H,29,30,31).
What are the key properties of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 497.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122348460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).