(3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine

C23H26FN7O2 — CID 71522968

IUPAC(3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2nc(-c3cc(F)cc4[nH]ccc34)[nH]c12
InChIInChI=1S/C23H26FN7O2/c1-13-11-32-7-5-30(13)22-19-21(28-23(29-22)31-6-8-33-12-14(31)2)27-20(26-19)17-9-15(24)10-18-16(17)3-4-25-18/h3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3,(H,26,27,28,29)/t13-,14+/m1/s1
InChIKeyLQGPOJZBVGTYCN-KGLIPLIRSA-N
MW451.51 g/mol
LogP3.09
Rot. Bonds3

About (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine

(3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine (PubChem CID 71522968) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
PubChem CID71522968
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name(3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2nc(-c3cc(F)cc4[nH]ccc34)[nH]c12
InChIInChI=1S/C23H26FN7O2/c1-13-11-32-7-5-30(13)22-19-21(28-23(29-22)31-6-8-33-12-14(31)2)27-20(26-19)17-9-15(24)10-18-16(17)3-4-25-18/h3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3,(H,26,27,28,29)/t13-,14+/m1/s1
InChIKeyLQGPOJZBVGTYCN-KGLIPLIRSA-N
XLogP3.09
TPSA95.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine (CID 71522968) is (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2nc(-c3cc(F)cc4[nH]ccc34)[nH]c12.
What is the InChIKey of (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
The InChIKey is LQGPOJZBVGTYCN-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-13-11-32-7-5-30(13)22-19-21(28-23(29-22)31-6-8-33-12-14(31)2)27-20(26-19)17-9-15(24)10-18-16(17)3-4-25-18/h3-4,9-10,13-14,25H,5-8,11-12H2,1-2H3,(H,26,27,28,29)/t13-,14+/m1/s1.
What are the key properties of (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
(3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine has a molecular weight of 451.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[8-(6-fluoro-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine is sourced from PubChem (CID 71522968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).