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

C29H35FN8O — CID 46216214

IUPACN-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
SMILESCCN(CC)CCOc1ccc2c(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c[nH]c2c1
InChIInChI=1S/C29H35FN8O/c1-5-37(6-2)11-12-39-23-7-8-24-20(16-33-25(24)14-23)9-10-32-28-26-29(38(18-34-26)19(3)4)36-27(35-28)21-13-22(30)17-31-15-21/h7-8,13-19,33H,5-6,9-12H2,1-4H3,(H,32,35,36)
InChIKeyXPXZRHJPWKZNGU-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.46
Rot. Bonds12

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

N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine (PubChem CID 46216214) has the molecular formula C29H35FN8O and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
PubChem CID46216214
Molecular FormulaC29H35FN8O
Molecular Weight530.65 g/mol
Exact Mass530.29
IUPAC NameN-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
SMILESCCN(CC)CCOc1ccc2c(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c[nH]c2c1
InChIInChI=1S/C29H35FN8O/c1-5-37(6-2)11-12-39-23-7-8-24-20(16-33-25(24)14-23)9-10-32-28-26-29(38(18-34-26)19(3)4)36-27(35-28)21-13-22(30)17-31-15-21/h7-8,13-19,33H,5-6,9-12H2,1-4H3,(H,32,35,36)
InChIKeyXPXZRHJPWKZNGU-UHFFFAOYSA-N
XLogP5.46
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.46
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-(diethylamino)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-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine (CID 46216214) is N-[2-[6-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine is CCN(CC)CCOc1ccc2c(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c[nH]c2c1.
What is the InChIKey of N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
The InChIKey is XPXZRHJPWKZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O/c1-5-37(6-2)11-12-39-23-7-8-24-20(16-33-25(24)14-23)9-10-32-28-26-29(38(18-34-26)19(3)4)36-27(35-28)21-13-22(30)17-31-15-21/h7-8,13-19,33H,5-6,9-12H2,1-4H3,(H,32,35,36).
What are the key properties of N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine?
N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine has a molecular weight of 530.65 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 46216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).