1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea

C22H23FN6O2 — CID 44525930

IUPAC1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C22H23FN6O2/c1-31-19-4-2-3-17(13-19)26-22(30)27-18-10-12-29(14-18)20-9-11-24-21(28-20)25-16-7-5-15(23)6-8-16/h2-9,11,13,18H,10,12,14H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyFYFXSOCJUSINOF-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.77
Rot. Bonds6

About 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea

1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 44525930) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID44525930
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C22H23FN6O2/c1-31-19-4-2-3-17(13-19)26-22(30)27-18-10-12-29(14-18)20-9-11-24-21(28-20)25-16-7-5-15(23)6-8-16/h2-9,11,13,18H,10,12,14H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyFYFXSOCJUSINOF-UHFFFAOYSA-N
XLogP3.77
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea (CID 44525930) is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1.
What is the InChIKey of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is FYFXSOCJUSINOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-31-19-4-2-3-17(13-19)26-22(30)27-18-10-12-29(14-18)20-9-11-24-21(28-20)25-16-7-5-15(23)6-8-16/h2-9,11,13,18H,10,12,14H2,1H3,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea?
1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 422.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 44525930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).