3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H15ClN4O — CID 58054920

IUPAC3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2c1C=CC2
InChIInChI=1S/C15H15ClN4O/c16-15-18-10-3-1-2-9(10)14(20-15)19-12-8-5-4-7(6-8)11(12)13(17)21/h1-2,4-5,7-8,11-12H,3,6H2,(H2,17,21)(H,18,19,20)
InChIKeyLZUIMHWPLMQCLC-UHFFFAOYSA-N
MW302.77 g/mol
LogP1.79
Rot. Bonds3

About 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 58054920) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID58054920
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2c1C=CC2
InChIInChI=1S/C15H15ClN4O/c16-15-18-10-3-1-2-9(10)14(20-15)19-12-8-5-4-7(6-8)11(12)13(17)21/h1-2,4-5,7-8,11-12H,3,6H2,(H2,17,21)(H,18,19,20)
InChIKeyLZUIMHWPLMQCLC-UHFFFAOYSA-N
XLogP1.79
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 58054920) is 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2c1C=CC2.
What is the InChIKey of 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LZUIMHWPLMQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c16-15-18-10-3-1-2-9(10)14(20-15)19-12-8-5-4-7(6-8)11(12)13(17)21/h1-2,4-5,7-8,11-12H,3,6H2,(H2,17,21)(H,18,19,20).
What are the key properties of 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 302.77 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 58054920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).