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

C24H25FN6O3 — CID 44525923

IUPACmethyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccccc1
InChIInChI=1S/C24H25FN6O3/c1-34-22(32)21(16-5-3-2-4-6-16)30-24(33)28-19-12-14-31(15-19)20-11-13-26-23(29-20)27-18-9-7-17(25)8-10-18/h2-11,13,19,21H,12,14-15H2,1H3,(H,26,27,29)(H2,28,30,33)
InChIKeyNYSLHIDXFKKEHU-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.15
Rot. Bonds7

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

methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate (PubChem CID 44525923) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate
PubChem CID44525923
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Namemethyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccccc1
InChIInChI=1S/C24H25FN6O3/c1-34-22(32)21(16-5-3-2-4-6-16)30-24(33)28-19-12-14-31(15-19)20-11-13-26-23(29-20)27-18-9-7-17(25)8-10-18/h2-11,13,19,21H,12,14-15H2,1H3,(H,26,27,29)(H2,28,30,33)
InChIKeyNYSLHIDXFKKEHU-UHFFFAOYSA-N
XLogP3.15
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate (CID 44525923) is methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate is COC(=O)C(NC(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate?
The InChIKey is NYSLHIDXFKKEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-34-22(32)21(16-5-3-2-4-6-16)30-24(33)28-19-12-14-31(15-19)20-11-13-26-23(29-20)27-18-9-7-17(25)8-10-18/h2-11,13,19,21H,12,14-15H2,1H3,(H,26,27,29)(H2,28,30,33).
What are the key properties of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate?
methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate has a molecular weight of 464.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-2-phenylacetate is sourced from PubChem (CID 44525923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).