(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H28FN5O2 — CID 122339788

IUPAC(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1F
InChIInChI=1S/C22H28FN5O2/c1-16-14-20(25-22(24-16)28-8-4-3-5-9-28)26-10-12-27(13-11-26)21(29)17-6-7-19(30-2)18(23)15-17/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyBIVZMIZFPGHWPZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.89
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122339788) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122339788
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1F
InChIInChI=1S/C22H28FN5O2/c1-16-14-20(25-22(24-16)28-8-4-3-5-9-28)26-10-12-27(13-11-26)21(29)17-6-7-19(30-2)18(23)15-17/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyBIVZMIZFPGHWPZ-UHFFFAOYSA-N
XLogP2.89
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333575
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122339806
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 27477571
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333254
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122339788) is (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BIVZMIZFPGHWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-16-14-20(25-22(24-16)28-8-4-3-5-9-28)26-10-12-27(13-11-26)21(29)17-6-7-19(30-2)18(23)15-17/h6-7,14-15H,3-5,8-13H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 413.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122339788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).