N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine

C23H22FN5O — CID 129228800

IUPACN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine
SMILESFc1ccc2c(-c3nc(N[C@@H]4CC5CCC4CC5)cc(-c4ccco4)n3)c[nH]c2n1
InChIInChI=1S/C23H22FN5O/c24-20-8-7-15-16(12-25-22(15)28-20)23-27-18(19-2-1-9-30-19)11-21(29-23)26-17-10-13-3-5-14(17)6-4-13/h1-2,7-9,11-14,17H,3-6,10H2,(H,25,28)(H,26,27,29)/t13?,14?,17-/m1/s1
InChIKeyCALZYKFFWFNLPQ-MQBCKMQZSA-N
MW403.46 g/mol
LogP5.41
Rot. Bonds4

About N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine (PubChem CID 129228800) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine
PubChem CID129228800
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC NameN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine
SMILESFc1ccc2c(-c3nc(N[C@@H]4CC5CCC4CC5)cc(-c4ccco4)n3)c[nH]c2n1
InChIInChI=1S/C23H22FN5O/c24-20-8-7-15-16(12-25-22(15)28-20)23-27-18(19-2-1-9-30-19)11-21(29-23)26-17-10-13-3-5-14(17)6-4-13/h1-2,7-9,11-14,17H,3-6,10H2,(H,25,28)(H,26,27,29)/t13?,14?,17-/m1/s1
InChIKeyCALZYKFFWFNLPQ-MQBCKMQZSA-N
XLogP5.41
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine (CID 129228800) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine is Fc1ccc2c(-c3nc(N[C@@H]4CC5CCC4CC5)cc(-c4ccco4)n3)c[nH]c2n1.
What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
The InChIKey is CALZYKFFWFNLPQ-MQBCKMQZSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-20-8-7-15-16(12-25-22(15)28-20)23-27-18(19-2-1-9-30-19)11-21(29-23)26-17-10-13-3-5-14(17)6-4-13/h1-2,7-9,11-14,17H,3-6,10H2,(H,25,28)(H,26,27,29)/t13?,14?,17-/m1/s1.
What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine has a molecular weight of 403.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 129228800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).