(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H15FN4O — CID 70875015

IUPAC(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ncc(F)c(NC2C(C(N)=O)[C@@H]3C=C[C@H]2C3)n1
InChIInChI=1S/C13H15FN4O/c1-6-16-5-9(14)13(17-6)18-11-8-3-2-7(4-8)10(11)12(15)19/h2-3,5,7-8,10-11H,4H2,1H3,(H2,15,19)(H,16,17,18)/t7-,8+,10?,11?/m1/s1
InChIKeyRBHWUPODAKNOGH-NOFHBMEESA-N
MW262.29 g/mol
LogP1.01
Rot. Bonds3

About (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 70875015) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID70875015
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ncc(F)c(NC2C(C(N)=O)[C@@H]3C=C[C@H]2C3)n1
InChIInChI=1S/C13H15FN4O/c1-6-16-5-9(14)13(17-6)18-11-8-3-2-7(4-8)10(11)12(15)19/h2-3,5,7-8,10-11H,4H2,1H3,(H2,15,19)(H,16,17,18)/t7-,8+,10?,11?/m1/s1
InChIKeyRBHWUPODAKNOGH-NOFHBMEESA-N
XLogP1.01
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 70875015) is (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1ncc(F)c(NC2C(C(N)=O)[C@@H]3C=C[C@H]2C3)n1.
What is the InChIKey of (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RBHWUPODAKNOGH-NOFHBMEESA-N. The full InChI is InChI=1S/C13H15FN4O/c1-6-16-5-9(14)13(17-6)18-11-8-3-2-7(4-8)10(11)12(15)19/h2-3,5,7-8,10-11H,4H2,1H3,(H2,15,19)(H,16,17,18)/t7-,8+,10?,11?/m1/s1.
What are the key properties of (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 262.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 70875015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).