N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

C21H28FN7O — CID 50747917

IUPACN-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
InChIInChI=1S/C21H28FN7O/c1-16-23-19(27-8-6-26(2)7-9-27)15-20(24-16)28-10-12-29(13-11-28)21(30)25-18-5-3-4-17(22)14-18/h3-5,14-15H,6-13H2,1-2H3,(H,25,30)
InChIKeyFEJNHVKZKPNVJB-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.03
Rot. Bonds3

About N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 50747917) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID50747917
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC NameN-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
InChIInChI=1S/C21H28FN7O/c1-16-23-19(27-8-6-26(2)7-9-27)15-20(24-16)28-10-12-29(13-11-28)21(30)25-18-5-3-4-17(22)14-18/h3-5,14-15H,6-13H2,1-2H3,(H,25,30)
InChIKeyFEJNHVKZKPNVJB-UHFFFAOYSA-N
XLogP2.03
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 50747917) is N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1.
What is the InChIKey of N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is FEJNHVKZKPNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-16-23-19(27-8-6-26(2)7-9-27)15-20(24-16)28-10-12-29(13-11-28)21(30)25-18-5-3-4-17(22)14-18/h3-5,14-15H,6-13H2,1-2H3,(H,25,30).
What are the key properties of N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 50747917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).