2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide

C25H27FN6O2 — CID 145171746

IUPAC2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cnc(N3CCN(C=O)CC3)nc2)cc1NC(C)c1ccccc1F
InChIInChI=1S/C25H27FN6O2/c1-17(20-5-3-4-6-22(20)26)30-23-13-18(7-8-21(23)24(34)27-2)19-14-28-25(29-15-19)32-11-9-31(16-33)10-12-32/h3-8,13-17,30H,9-12H2,1-2H3,(H,27,34)
InChIKeyGZGOOPGWYCCNDS-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.09
Rot. Bonds7

About 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide

2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide (PubChem CID 145171746) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide
PubChem CID145171746
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cnc(N3CCN(C=O)CC3)nc2)cc1NC(C)c1ccccc1F
InChIInChI=1S/C25H27FN6O2/c1-17(20-5-3-4-6-22(20)26)30-23-13-18(7-8-21(23)24(34)27-2)19-14-28-25(29-15-19)32-11-9-31(16-33)10-12-32/h3-8,13-17,30H,9-12H2,1-2H3,(H,27,34)
InChIKeyGZGOOPGWYCCNDS-UHFFFAOYSA-N
XLogP3.09
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide?
The IUPAC name of 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide (CID 145171746) is 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cnc(N3CCN(C=O)CC3)nc2)cc1NC(C)c1ccccc1F.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide?
The InChIKey is GZGOOPGWYCCNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-17(20-5-3-4-6-22(20)26)30-23-13-18(7-8-21(23)24(34)27-2)19-14-28-25(29-15-19)32-11-9-31(16-33)10-12-32/h3-8,13-17,30H,9-12H2,1-2H3,(H,27,34).
What are the key properties of 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide?
2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide has a molecular weight of 462.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 145171746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).