N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

C21H28FN7O — CID 56922523

IUPACN-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1F
InChIInChI=1S/C21H28FN7O/c1-16-3-4-17(13-18(16)22)25-21(30)29-11-9-28(10-12-29)20-14-19(23-15-24-20)27-7-5-26(2)6-8-27/h3-4,13-15H,5-12H2,1-2H3,(H,25,30)
InChIKeyORZRVUFFBKYOPY-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.03
Rot. Bonds3

About N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 56922523) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID56922523
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1F
InChIInChI=1S/C21H28FN7O/c1-16-3-4-17(13-18(16)22)25-21(30)29-11-9-28(10-12-29)20-14-19(23-15-24-20)27-7-5-26(2)6-8-27/h3-4,13-15H,5-12H2,1-2H3,(H,25,30)
InChIKeyORZRVUFFBKYOPY-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

Analyze N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(3-fluoro-4-methylphenyl)-4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47000911
4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 122343655
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
4-[6-(diethylamino)pyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 122335449
N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341881
N-(4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341861
N-(3-fluoro-4-methylphenyl)-4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335740
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 56922523) is N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ORZRVUFFBKYOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-16-3-4-17(13-18(16)22)25-21(30)29-11-9-28(10-12-29)20-14-19(23-15-24-20)27-7-5-26(2)6-8-27/h3-4,13-15H,5-12H2,1-2H3,(H,25,30).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-fluoro-4-methylphenyl)-4-[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-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 56922523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).