[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate

C20H25FN6O3 — CID 138542455

IUPAC[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
SMILESNC(=O)OCC1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2N)C1
InChIInChI=1S/C20H25FN6O3/c21-16-8-18(27-2-1-13(11-27)12-30-19(23)28)17(22)7-15(16)14-9-24-20(25-10-14)26-3-5-29-6-4-26/h7-10,13H,1-6,11-12,22H2,(H2,23,28)
InChIKeyGHJRPQUQDPGUSF-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.62
Rot. Bonds5

About [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate

[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate (PubChem CID 138542455) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
PubChem CID138542455
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
SMILESNC(=O)OCC1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2N)C1
InChIInChI=1S/C20H25FN6O3/c21-16-8-18(27-2-1-13(11-27)12-30-19(23)28)17(22)7-15(16)14-9-24-20(25-10-14)26-3-5-29-6-4-26/h7-10,13H,1-6,11-12,22H2,(H2,23,28)
InChIKeyGHJRPQUQDPGUSF-UHFFFAOYSA-N
XLogP1.62
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate?
The IUPAC name of [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate (CID 138542455) is [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate.
What is the SMILES notation for [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate?
The canonical SMILES for [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate is NC(=O)OCC1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2N)C1.
What is the InChIKey of [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate?
The InChIKey is GHJRPQUQDPGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c21-16-8-18(27-2-1-13(11-27)12-30-19(23)28)17(22)7-15(16)14-9-24-20(25-10-14)26-3-5-29-6-4-26/h7-10,13H,1-6,11-12,22H2,(H2,23,28).
What are the key properties of [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate?
[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate has a molecular weight of 416.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate is sourced from PubChem (CID 138542455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).