4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline

C29H23FN8 — CID 50938949

IUPAC4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ncnc4nc[nH]c34)cc21
InChIInChI=1S/C29H23FN8/c1-16-23(20-6-4-5-9-31-20)37-21-11-18(30)7-8-19(21)26(16)38-13-29(2,3)27-22(38)10-17(12-32-27)24-25-28(35-14-33-24)36-15-34-25/h4-12,14-15H,13H2,1-3H3,(H,33,34,35,36)
InChIKeyAYZXSVXZAICRMA-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.90
Rot. Bonds3

About 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline

4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline (PubChem CID 50938949) has the molecular formula C29H23FN8 and a molecular weight of 502.56 g/mol. Its IUPAC name is 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
PubChem CID50938949
Molecular FormulaC29H23FN8
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ncnc4nc[nH]c34)cc21
InChIInChI=1S/C29H23FN8/c1-16-23(20-6-4-5-9-31-20)37-21-11-18(30)7-8-19(21)26(16)38-13-29(2,3)27-22(38)10-17(12-32-27)24-25-28(35-14-33-24)36-15-34-25/h4-12,14-15H,13H2,1-3H3,(H,33,34,35,36)
InChIKeyAYZXSVXZAICRMA-UHFFFAOYSA-N
XLogP5.90
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The IUPAC name of 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline (CID 50938949) is 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline.
What is the SMILES notation for 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The canonical SMILES for 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ncnc4nc[nH]c34)cc21.
What is the InChIKey of 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The InChIKey is AYZXSVXZAICRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8/c1-16-23(20-6-4-5-9-31-20)37-21-11-18(30)7-8-19(21)26(16)38-13-29(2,3)27-22(38)10-17(12-32-27)24-25-28(35-14-33-24)36-15-34-25/h4-12,14-15H,13H2,1-3H3,(H,33,34,35,36).
What are the key properties of 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline has a molecular weight of 502.56 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-6-(7H-purin-6-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline is sourced from PubChem (CID 50938949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).