3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C14H13ClN4O2 — CID 87561544

IUPAC3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2ccoc12
InChIInChI=1S/C14H13ClN4O2/c15-14-17-8-3-4-21-11(8)13(19-14)18-10-7-2-1-6(5-7)9(10)12(16)20/h1-4,6-7,9-10H,5H2,(H2,16,20)(H,17,18,19)
InChIKeyCGLCXOOJNILAGK-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.96
Rot. Bonds3

About 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 87561544) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID87561544
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2ccoc12
InChIInChI=1S/C14H13ClN4O2/c15-14-17-8-3-4-21-11(8)13(19-14)18-10-7-2-1-6(5-7)9(10)12(16)20/h1-4,6-7,9-10H,5H2,(H2,16,20)(H,17,18,19)
InChIKeyCGLCXOOJNILAGK-UHFFFAOYSA-N
XLogP1.96
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 87561544) is 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2ccoc12.
What is the InChIKey of 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is CGLCXOOJNILAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-14-17-8-3-4-21-11(8)13(19-14)18-10-7-2-1-6(5-7)9(10)12(16)20/h1-4,6-7,9-10H,5H2,(H2,16,20)(H,17,18,19).
What are the key properties of 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 304.74 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 87561544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).