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

C28H33FN8O — CID 139397475

IUPACN-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
SMILESCCN(C)CCOc1ccc2c(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c[nH]c2c1
InChIInChI=1S/C28H33FN8O/c1-5-36(4)10-11-38-22-6-7-23-19(15-32-24(23)13-22)8-9-31-27-25-28(37(17-33-25)18(2)3)35-26(34-27)20-12-21(29)16-30-14-20/h6-7,12-18,32H,5,8-11H2,1-4H3,(H,31,34,35)
InChIKeySNHJIWZRAIMWGR-UHFFFAOYSA-N
MW516.63 g/mol
LogP5.07
Rot. Bonds11

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

N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine (PubChem CID 139397475) has the molecular formula C28H33FN8O and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
PubChem CID139397475
Molecular FormulaC28H33FN8O
Molecular Weight516.63 g/mol
Exact Mass516.28
IUPAC NameN-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
SMILESCCN(C)CCOc1ccc2c(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c[nH]c2c1
InChIInChI=1S/C28H33FN8O/c1-5-36(4)10-11-38-22-6-7-23-19(15-32-24(23)13-22)8-9-31-27-25-28(37(17-33-25)18(2)3)35-26(34-27)20-12-21(29)16-30-14-20/h6-7,12-18,32H,5,8-11H2,1-4H3,(H,31,34,35)
InChIKeySNHJIWZRAIMWGR-UHFFFAOYSA-N
XLogP5.07
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine (CID 139397475) is N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine is CCN(C)CCOc1ccc2c(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c[nH]c2c1.
What is the InChIKey of N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The InChIKey is SNHJIWZRAIMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O/c1-5-36(4)10-11-38-22-6-7-23-19(15-32-24(23)13-22)8-9-31-27-25-28(37(17-33-25)18(2)3)35-26(34-27)20-12-21(29)16-30-14-20/h6-7,12-18,32H,5,8-11H2,1-4H3,(H,31,34,35).
What are the key properties of N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine has a molecular weight of 516.63 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-[ethyl(methyl)amino]ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 139397475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).