5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide

C24H22F4N6O2 — CID 70860513

IUPAC5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(C(=O)c2cc(NC(=O)c3cc(-c4cnc(N)nc4)ccc3F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H22F4N6O2/c1-33-4-6-34(7-5-33)22(36)15-8-17(24(26,27)28)11-18(9-15)32-21(35)19-10-14(2-3-20(19)25)16-12-30-23(29)31-13-16/h2-3,8-13H,4-7H2,1H3,(H,32,35)(H2,29,30,31)
InChIKeyQVSOFAMXAGXTNC-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.52
Rot. Bonds4

About 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide

5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 70860513) has the molecular formula C24H22F4N6O2 and a molecular weight of 502.47 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID70860513
Molecular FormulaC24H22F4N6O2
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(C(=O)c2cc(NC(=O)c3cc(-c4cnc(N)nc4)ccc3F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H22F4N6O2/c1-33-4-6-34(7-5-33)22(36)15-8-17(24(26,27)28)11-18(9-15)32-21(35)19-10-14(2-3-20(19)25)16-12-30-23(29)31-13-16/h2-3,8-13H,4-7H2,1H3,(H,32,35)(H2,29,30,31)
InChIKeyQVSOFAMXAGXTNC-UHFFFAOYSA-N
XLogP3.52
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 70860507
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103
5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 70860531
[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71455663
2,3,4-trifluoro-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94915286
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
N-(3,4-difluorophenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104531
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 120605603
N-[3-(4-aminopiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119374898
N-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-5-(trifluoromethyl)phenyl]-3-methoxypyridine-4-carboxamide
CID 176504859
[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71711914
[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]urea
CID 154061732

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide (CID 70860513) is 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide is CN1CCN(C(=O)c2cc(NC(=O)c3cc(-c4cnc(N)nc4)ccc3F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QVSOFAMXAGXTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2/c1-33-4-6-34(7-5-33)22(36)15-8-17(24(26,27)28)11-18(9-15)32-21(35)19-10-14(2-3-20(19)25)16-12-30-23(29)31-13-16/h2-3,8-13H,4-7H2,1H3,(H,32,35)(H2,29,30,31).
What are the key properties of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 502.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70860513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).