[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone

C26H26N6O2 — CID 122337492

IUPAC[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)ncn2)n1
InChIInChI=1S/C26H26N6O2/c1-19-16-20(2)32(29-19)25-17-24(27-18-28-25)30-12-14-31(15-13-30)26(33)21-8-10-23(11-9-21)34-22-6-4-3-5-7-22/h3-11,16-18H,12-15H2,1-2H3
InChIKeyRZZAFXLBSLWOBP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.03
Rot. Bonds5

About [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone

[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone (PubChem CID 122337492) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
PubChem CID122337492
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)ncn2)n1
InChIInChI=1S/C26H26N6O2/c1-19-16-20(2)32(29-19)25-17-24(27-18-28-25)30-12-14-31(15-13-30)26(33)21-8-10-23(11-9-21)34-22-6-4-3-5-7-22/h3-11,16-18H,12-15H2,1-2H3
InChIKeyRZZAFXLBSLWOBP-UHFFFAOYSA-N
XLogP4.03
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
[4-(dimethylamino)phenyl]-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337494
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 122337527
(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072260
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338042
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072238
(5-chloro-2-methoxyphenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56700328
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086767
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone (CID 122337492) is [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)ncn2)n1.
What is the InChIKey of [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is RZZAFXLBSLWOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-19-16-20(2)32(29-19)25-17-24(27-18-28-25)30-12-14-31(15-13-30)26(33)21-8-10-23(11-9-21)34-22-6-4-3-5-7-22/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 454.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 122337492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).