5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C23H18F4N8O — CID 25073477

IUPAC5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F
InChIInChI=1S/C23H18F4N8O/c1-12-32-18(13-8-29-11-30-9-13)6-21(33-12)35-20-7-19(16(10-31-20)23(25,26)27)34-17-4-3-14(24)5-15(17)22(36)28-2/h3-11H,1-2H3,(H,28,36)(H2,31,32,33,34,35)
InChIKeyZZIDVRAVCOMPBX-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.64
Rot. Bonds6

About 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 25073477) has the molecular formula C23H18F4N8O and a molecular weight of 498.44 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID25073477
Molecular FormulaC23H18F4N8O
Molecular Weight498.44 g/mol
Exact Mass498.15
IUPAC Name5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F
InChIInChI=1S/C23H18F4N8O/c1-12-32-18(13-8-29-11-30-9-13)6-21(33-12)35-20-7-19(16(10-31-20)23(25,26)27)34-17-4-3-14(24)5-15(17)22(36)28-2/h3-11H,1-2H3,(H,28,36)(H2,31,32,33,34,35)
InChIKeyZZIDVRAVCOMPBX-UHFFFAOYSA-N
XLogP4.64
TPSA117.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 25073477) is 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.
What is the InChIKey of 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is ZZIDVRAVCOMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N8O/c1-12-32-18(13-8-29-11-30-9-13)6-21(33-12)35-20-7-19(16(10-31-20)23(25,26)27)34-17-4-3-14(24)5-15(17)22(36)28-2/h3-11H,1-2H3,(H,28,36)(H2,31,32,33,34,35).
What are the key properties of 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 498.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 25073477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).