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

C25H24FN5 — CID 129228814

IUPACN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-amine
SMILESFc1ccc2c(-c3nc(N[C@@H]4CC5CCC4CC5)cc(-c4ccccc4)n3)c[nH]c2n1
InChIInChI=1S/C25H24FN5/c26-22-11-10-18-19(14-27-24(18)30-22)25-29-21(16-4-2-1-3-5-16)13-23(31-25)28-20-12-15-6-8-17(20)9-7-15/h1-5,10-11,13-15,17,20H,6-9,12H2,(H,27,30)(H,28,29,31)/t15?,17?,20-/m1/s1
InChIKeyQDSKFZKOKJTNHH-MKJPBZQASA-N
MW413.50 g/mol
LogP5.82
Rot. Bonds4

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

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-amine (PubChem CID 129228814) has the molecular formula C25H24FN5 and a molecular weight of 413.50 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-phenylpyrimidin-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-phenylpyrimidin-4-amine
PubChem CID129228814
Molecular FormulaC25H24FN5
Molecular Weight413.50 g/mol
Exact Mass413.20
IUPAC NameN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-amine
SMILESFc1ccc2c(-c3nc(N[C@@H]4CC5CCC4CC5)cc(-c4ccccc4)n3)c[nH]c2n1
InChIInChI=1S/C25H24FN5/c26-22-11-10-18-19(14-27-24(18)30-22)25-29-21(16-4-2-1-3-5-16)13-23(31-25)28-20-12-15-6-8-17(20)9-7-15/h1-5,10-11,13-15,17,20H,6-9,12H2,(H,27,30)(H,28,29,31)/t15?,17?,20-/m1/s1
InChIKeyQDSKFZKOKJTNHH-MKJPBZQASA-N
XLogP5.82
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylpyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

CID 10297043
CID 10297043
CID 68947304
CID 68947304
CID 5359646
CID 5359646
CID 11545419
CID 11545419
CID 126537450
CID 126537450
CID 135283800
CID 135283800
CID 155570100
CID 155570100
CID 11637090
CID 11637090
CID 46216378
CID 46216378
CID 67486
CID 67486
CID 3257208
CID 3257208
CID 5328391
CID 5328391

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-phenylpyrimidin-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-phenylpyrimidin-4-amine (CID 129228814) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-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-phenylpyrimidin-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-phenylpyrimidin-4-amine is Fc1ccc2c(-c3nc(N[C@@H]4CC5CCC4CC5)cc(-c4ccccc4)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-phenylpyrimidin-4-amine?
The InChIKey is QDSKFZKOKJTNHH-MKJPBZQASA-N. The full InChI is InChI=1S/C25H24FN5/c26-22-11-10-18-19(14-27-24(18)30-22)25-29-21(16-4-2-1-3-5-16)13-23(31-25)28-20-12-15-6-8-17(20)9-7-15/h1-5,10-11,13-15,17,20H,6-9,12H2,(H,27,30)(H,28,29,31)/t15?,17?,20-/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-phenylpyrimidin-4-amine?
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-amine has a molecular weight of 413.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylpyrimidin-4-amine is sourced from PubChem (CID 129228814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).