N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide

C25H21F2N5O3 — CID 127035189

IUPACN-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(NC(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)cc(OC)c1
InChIInChI=1S/C25H21F2N5O3/c1-34-20-11-19(12-21(13-20)35-2)30-24(33)15-4-3-5-18(10-15)31-25-28-14-22(27)23(32-25)29-17-8-6-16(26)7-9-17/h3-14H,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyGRXOFOMJJNOBTQ-UHFFFAOYSA-N
MW477.47 g/mol
LogP5.51
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide

N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 127035189) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID127035189
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC NameN-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(NC(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)cc(OC)c1
InChIInChI=1S/C25H21F2N5O3/c1-34-20-11-19(12-21(13-20)35-2)30-24(33)15-4-3-5-18(10-15)31-25-28-14-22(27)23(32-25)29-17-8-6-16(26)7-9-17/h3-14H,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyGRXOFOMJJNOBTQ-UHFFFAOYSA-N
XLogP5.51
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide (CID 127035189) is N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide is COc1cc(NC(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is GRXOFOMJJNOBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-34-20-11-19(12-21(13-20)35-2)30-24(33)15-4-3-5-18(10-15)31-25-28-14-22(27)23(32-25)29-17-8-6-16(26)7-9-17/h3-14H,1-2H3,(H,30,33)(H2,28,29,31,32).
What are the key properties of N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 477.47 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127035189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).