2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine

C24H24FN7O — CID 46214373

IUPAC2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1
InChIInChI=1S/C24H24FN7O/c1-14(2)32-13-29-21-23(30-22(31-24(21)32)16-8-17(25)12-26-10-16)27-7-6-15-11-28-20-5-4-18(33-3)9-19(15)20/h4-5,8-14,28H,6-7H2,1-3H3,(H,27,30,31)
InChIKeyBBEPNUYCFSIHLM-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.75
Rot. Bonds7

About 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine (PubChem CID 46214373) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
PubChem CID46214373
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1
InChIInChI=1S/C24H24FN7O/c1-14(2)32-13-29-21-23(30-22(31-24(21)32)16-8-17(25)12-26-10-16)27-7-6-15-11-28-20-5-4-18(33-3)9-19(15)20/h4-5,8-14,28H,6-7H2,1-3H3,(H,27,30,31)
InChIKeyBBEPNUYCFSIHLM-UHFFFAOYSA-N
XLogP4.75
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine (CID 46214373) is 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine is COc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is BBEPNUYCFSIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-14(2)32-13-29-21-23(30-22(31-24(21)32)16-8-17(25)12-26-10-16)27-7-6-15-11-28-20-5-4-18(33-3)9-19(15)20/h4-5,8-14,28H,6-7H2,1-3H3,(H,27,30,31).
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 445.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 46214373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).