methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate

C23H23FN6O3 — CID 44525934

IUPACmethyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32)
InChIKeyLLVPDBRSUHNJQQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.55
Rot. Bonds6

About methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate

methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 44525934) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID44525934
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Namemethyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32)
InChIKeyLLVPDBRSUHNJQQ-UHFFFAOYSA-N
XLogP3.55
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate (CID 44525934) is methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1.
What is the InChIKey of methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is LLVPDBRSUHNJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32).
What are the key properties of methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate has a molecular weight of 450.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44525934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).