1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C22H21FN6O3 — CID 44525933

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H21FN6O3/c23-14-1-3-15(4-2-14)25-21-24-9-7-20(28-21)29-10-8-17(12-29)27-22(30)26-16-5-6-18-19(11-16)32-13-31-18/h1-7,9,11,17H,8,10,12-13H2,(H,24,25,28)(H2,26,27,30)
InChIKeyKFGDCEFXHBZSLH-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.49
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 44525933) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID44525933
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H21FN6O3/c23-14-1-3-15(4-2-14)25-21-24-9-7-20(28-21)29-10-8-17(12-29)27-22(30)26-16-5-6-18-19(11-16)32-13-31-18/h1-7,9,11,17H,8,10,12-13H2,(H,24,25,28)(H2,26,27,30)
InChIKeyKFGDCEFXHBZSLH-UHFFFAOYSA-N
XLogP3.49
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 44525933) is 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is O=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is KFGDCEFXHBZSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-14-1-3-15(4-2-14)25-21-24-9-7-20(28-21)29-10-8-17(12-29)27-22(30)26-16-5-6-18-19(11-16)32-13-31-18/h1-7,9,11,17H,8,10,12-13H2,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 436.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 44525933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).