N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide

C32H25F2N5O4 — CID 66917623

IUPACN'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide
SMILESNC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)c(F)c1
InChIInChI=1S/C32H25F2N5O4/c33-22-7-9-24(10-8-22)39-32(41)30(31(35)40)21-6-15-27(26(34)16-21)43-29-17-28(36-19-37-29)38-23-11-13-25(14-12-23)42-18-20-4-2-1-3-5-20/h1-17,19,30H,18H2,(H2,35,40)(H,39,41)(H,36,37,38)
InChIKeyRPJLSUSCTNDVTQ-UHFFFAOYSA-N
MW581.58 g/mol
LogP6.08
Rot. Bonds11

About N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide

N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide (PubChem CID 66917623) has the molecular formula C32H25F2N5O4 and a molecular weight of 581.58 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide
PubChem CID66917623
Molecular FormulaC32H25F2N5O4
Molecular Weight581.58 g/mol
Exact Mass581.19
IUPAC NameN'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide
SMILESNC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)c(F)c1
InChIInChI=1S/C32H25F2N5O4/c33-22-7-9-24(10-8-22)39-32(41)30(31(35)40)21-6-15-27(26(34)16-21)43-29-17-28(36-19-37-29)38-23-11-13-25(14-12-23)42-18-20-4-2-1-3-5-20/h1-17,19,30H,18H2,(H2,35,40)(H,39,41)(H,36,37,38)
InChIKeyRPJLSUSCTNDVTQ-UHFFFAOYSA-N
XLogP6.08
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644964
N'-[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 23153603
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
6-chloro-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 130156888
6-N-(4-phenylmethoxyphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112854646
N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide
CID 23153359
6-phenylmethoxy-N-(4-phenylmethoxyphenyl)pyrimidine-4-carboxamide
CID 121167975
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759131
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(3,5-difluoroanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
CID 162127603
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
ethyl N-[6-(4-phenylmethoxyanilino)-3-pyridinyl]carbamate
CID 113021244
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide?
The IUPAC name of N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide (CID 66917623) is N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide.
What is the SMILES notation for N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide?
The canonical SMILES for N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide is NC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)c(F)c1.
What is the InChIKey of N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide?
The InChIKey is RPJLSUSCTNDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O4/c33-22-7-9-24(10-8-22)39-32(41)30(31(35)40)21-6-15-27(26(34)16-21)43-29-17-28(36-19-37-29)38-23-11-13-25(14-12-23)42-18-20-4-2-1-3-5-20/h1-17,19,30H,18H2,(H2,35,40)(H,39,41)(H,36,37,38).
What are the key properties of N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide?
N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide has a molecular weight of 581.58 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-2-[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]propanediamide is sourced from PubChem (CID 66917623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).