N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide

C24H17F2N5O3 — CID 127035032

IUPACN-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C24H17F2N5O3/c25-15-4-6-16(7-5-15)28-22-19(26)12-27-24(31-22)30-17-3-1-2-14(10-17)23(32)29-18-8-9-20-21(11-18)34-13-33-20/h1-12H,13H2,(H,29,32)(H2,27,28,30,31)
InChIKeyUDRZGRICSIDZRK-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 127035032) has the molecular formula C24H17F2N5O3 and a molecular weight of 461.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID127035032
Molecular FormulaC24H17F2N5O3
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C24H17F2N5O3/c25-15-4-6-16(7-5-15)28-22-19(26)12-27-24(31-22)30-17-3-1-2-14(10-17)23(32)29-18-8-9-20-21(11-18)34-13-33-20/h1-12H,13H2,(H,29,32)(H2,27,28,30,31)
InChIKeyUDRZGRICSIDZRK-UHFFFAOYSA-N
XLogP5.22
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270459
N-(1,3-benzodioxol-5-yl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270447
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113020338
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide (CID 127035032) is N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide is O=C(Nc1ccc2c(c1)OCO2)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UDRZGRICSIDZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O3/c25-15-4-6-16(7-5-15)28-22-19(26)12-27-24(31-22)30-17-3-1-2-14(10-17)23(32)29-18-8-9-20-21(11-18)34-13-33-20/h1-12H,13H2,(H,29,32)(H2,27,28,30,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 461.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127035032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).