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

C22H23FN6O3 — CID 54588865

IUPACN-(6-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
SMILESCCOc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1
InChIInChI=1S/C22H23FN6O3/c1-3-31-18-7-5-16(12-24-18)28-17-6-4-14(20(23)29-17)10-15-11-25-21-19(15)22(27-13-26-21)32-9-8-30-2/h4-7,11-13H,3,8-10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyMCCFTLAQKWZOQM-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.65
Rot. Bonds10

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

N-(6-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine (PubChem CID 54588865) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-(6-ethoxy-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-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
PubChem CID54588865
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-(6-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine
SMILESCCOc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1
InChIInChI=1S/C22H23FN6O3/c1-3-31-18-7-5-16(12-24-18)28-17-6-4-14(20(23)29-17)10-15-11-25-21-19(15)22(27-13-26-21)32-9-8-30-2/h4-7,11-13H,3,8-10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyMCCFTLAQKWZOQM-UHFFFAOYSA-N
XLogP3.65
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-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-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine (CID 54588865) is N-(6-ethoxy-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-ethoxy-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-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine is CCOc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1.
What is the InChIKey of N-(6-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine?
The InChIKey is MCCFTLAQKWZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-3-31-18-7-5-16(12-24-18)28-17-6-4-14(20(23)29-17)10-15-11-25-21-19(15)22(27-13-26-21)32-9-8-30-2/h4-7,11-13H,3,8-10H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of N-(6-ethoxy-3-pyridinyl)-6-fluoro-5-[[4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]pyridin-2-amine?
N-(6-ethoxy-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 438.46 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-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 54588865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).