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

C25H27FN6O3 — CID 44525925

IUPACmethyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C25H27FN6O3/c1-35-23(33)21(15-17-5-3-2-4-6-17)30-25(34)29-20-12-14-32(16-20)22-11-13-27-24(31-22)28-19-9-7-18(26)8-10-19/h2-11,13,20-21H,12,14-16H2,1H3,(H,27,28,31)(H2,29,30,34)
InChIKeyPFPGRDFVUYCUFZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.02
Rot. Bonds8

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

methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate (PubChem CID 44525925) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate
PubChem CID44525925
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Namemethyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C25H27FN6O3/c1-35-23(33)21(15-17-5-3-2-4-6-17)30-25(34)29-20-12-14-32(16-20)22-11-13-27-24(31-22)28-19-9-7-18(26)8-10-19/h2-11,13,20-21H,12,14-16H2,1H3,(H,27,28,31)(H2,29,30,34)
InChIKeyPFPGRDFVUYCUFZ-UHFFFAOYSA-N
XLogP3.02
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.02
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]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate (CID 44525925) is methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is PFPGRDFVUYCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-35-23(33)21(15-17-5-3-2-4-6-17)30-25(34)29-20-12-14-32(16-20)22-11-13-27-24(31-22)28-19-9-7-18(26)8-10-19/h2-11,13,20-21H,12,14-16H2,1H3,(H,27,28,31)(H2,29,30,34).
What are the key properties of methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate?
methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 478.53 g/mol, XLogP of 3.02, 8 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]-3-phenylpropanoate is sourced from PubChem (CID 44525925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).