[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H20FN7O — CID 109305270

IUPAC[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccnc(NCc2ccccc2F)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H20FN7O/c21-16-5-2-1-4-15(16)14-25-19-22-9-6-17(26-19)18(29)27-10-12-28(13-11-27)20-23-7-3-8-24-20/h1-9H,10-14H2,(H,22,25,26)
InChIKeyPNMCLEOKUFULCK-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.98
Rot. Bonds5

About [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109305270) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109305270
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccnc(NCc2ccccc2F)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H20FN7O/c21-16-5-2-1-4-15(16)14-25-19-22-9-6-17(26-19)18(29)27-10-12-28(13-11-27)20-23-7-3-8-24-20/h1-9H,10-14H2,(H,22,25,26)
InChIKeyPNMCLEOKUFULCK-UHFFFAOYSA-N
XLogP1.98
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109305262
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310655
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310691
[2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109301449
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108962413
N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112949737
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302210
[2-(2-fluoroanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309529
[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298426

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109305270) is [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccnc(NCc2ccccc2F)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PNMCLEOKUFULCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c21-16-5-2-1-4-15(16)14-25-19-22-9-6-17(26-19)18(29)27-10-12-28(13-11-27)20-23-7-3-8-24-20/h1-9H,10-14H2,(H,22,25,26).
What are the key properties of [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 393.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).