N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine

C22H23FN6O2 — CID 54588901

IUPACN-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
SMILESCCc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1
InChIInChI=1S/C22H23FN6O2/c1-3-16-5-6-17(12-24-16)28-18-7-4-14(20(23)29-18)10-15-11-25-21-19(15)22(27-13-26-21)31-9-8-30-2/h4-7,11-13H,3,8-10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyKJBNGJNDSKPULV-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.81
Rot. Bonds9

About N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine

N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine (PubChem CID 54588901) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
PubChem CID54588901
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC NameN-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
SMILESCCc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1
InChIInChI=1S/C22H23FN6O2/c1-3-16-5-6-17(12-24-16)28-18-7-4-14(20(23)29-18)10-15-11-25-21-19(15)22(27-13-26-21)31-9-8-30-2/h4-7,11-13H,3,8-10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyKJBNGJNDSKPULV-UHFFFAOYSA-N
XLogP3.81
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine 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 N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine?
The IUPAC name of N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine (CID 54588901) is N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine is CCc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1.
What is the InChIKey of N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine?
The InChIKey is KJBNGJNDSKPULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-3-16-5-6-17(12-24-16)28-18-7-4-14(20(23)29-18)10-15-11-25-21-19(15)22(27-13-26-21)31-9-8-30-2/h4-7,11-13H,3,8-10H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine?
N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine has a molecular weight of 422.46 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 54588901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).