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

C32H25F2N5O4 — CID 59852960

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)c(F)c1
InChIInChI=1S/C32H25F2N5O4/c33-23-8-6-21(7-9-23)16-30(40)39-32(41)38-25-12-15-28(27(34)17-25)43-31-18-29(35-20-36-31)37-24-10-13-26(14-11-24)42-19-22-4-2-1-3-5-22/h1-15,17-18,20H,16,19H2,(H,35,36,37)(H2,38,39,40,41)
InChIKeyPVSYVUUXNKKFOQ-UHFFFAOYSA-N
MW581.58 g/mol
LogP6.76
Rot. Bonds10

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

2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide (PubChem CID 59852960) has the molecular formula C32H25F2N5O4 and a molecular weight of 581.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide
PubChem CID59852960
Molecular FormulaC32H25F2N5O4
Molecular Weight581.58 g/mol
Exact Mass581.19
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)c(F)c1
InChIInChI=1S/C32H25F2N5O4/c33-23-8-6-21(7-9-23)16-30(40)39-32(41)38-25-12-15-28(27(34)17-25)43-31-18-29(35-20-36-31)37-24-10-13-26(14-11-24)42-19-22-4-2-1-3-5-22/h1-15,17-18,20H,16,19H2,(H,35,36,37)(H2,38,39,40,41)
InChIKeyPVSYVUUXNKKFOQ-UHFFFAOYSA-N
XLogP6.76
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide (CID 59852960) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide?
The InChIKey is PVSYVUUXNKKFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O4/c33-23-8-6-21(7-9-23)16-30(40)39-32(41)38-25-12-15-28(27(34)17-25)43-31-18-29(35-20-36-31)37-24-10-13-26(14-11-24)42-19-22-4-2-1-3-5-22/h1-15,17-18,20H,16,19H2,(H,35,36,37)(H2,38,39,40,41).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide has a molecular weight of 581.58 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[6-(4-phenylmethoxyanilino)pyrimidin-4-yl]oxyphenyl]carbamoyl]acetamide is sourced from PubChem (CID 59852960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).