(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H27FN6O2 — CID 122343513

IUPAC(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1F
InChIInChI=1S/C21H27FN6O2/c1-25-5-7-26(8-6-25)19-14-20(24-15-23-19)27-9-11-28(12-10-27)21(29)16-3-4-18(30-2)17(22)13-16/h3-4,13-15H,5-12H2,1-2H3
InChIKeyDZPDEJDYSRPYTG-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.34
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122343513) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122343513
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1F
InChIInChI=1S/C21H27FN6O2/c1-25-5-7-26(8-6-25)19-14-20(24-15-23-19)27-9-11-28(12-10-27)21(29)16-3-4-18(30-2)17(22)13-16/h3-4,13-15H,5-12H2,1-2H3
InChIKeyDZPDEJDYSRPYTG-UHFFFAOYSA-N
XLogP1.34
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.34
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]-(3-fluoro-4-methoxyphenyl)methanone
CID 122337527
(3-methoxy-4-methylphenyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297540
(3-fluoro-4-methoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75528106
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
(3-methoxy-4-methylphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297538
(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339788
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
(3-fluoro-4-methoxyphenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333575
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 17427851
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122343513) is (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is DZPDEJDYSRPYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-25-5-7-26(8-6-25)19-14-20(24-15-23-19)27-9-11-28(12-10-27)21(29)16-3-4-18(30-2)17(22)13-16/h3-4,13-15H,5-12H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 414.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122343513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).