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

C24H29N7O3 — CID 71519684

IUPAC(3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
SMILESCOc1cc(-c2nc3nc(N4CCOC[C@@H]4C)nc(N4CCOC[C@H]4C)c3[nH]2)c2cc[nH]c2c1
InChIInChI=1S/C24H29N7O3/c1-14-12-33-8-6-30(14)23-20-22(28-24(29-23)31-7-9-34-13-15(31)2)27-21(26-20)18-10-16(32-3)11-19-17(18)4-5-25-19/h4-5,10-11,14-15,25H,6-9,12-13H2,1-3H3,(H,26,27,28,29)/t14-,15+/m1/s1
InChIKeyXHFLCHVVYMFRSU-CABCVRRESA-N
MW463.54 g/mol
LogP2.96
Rot. Bonds4

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

(3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine (PubChem CID 71519684) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
PubChem CID71519684
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name(3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
SMILESCOc1cc(-c2nc3nc(N4CCOC[C@@H]4C)nc(N4CCOC[C@H]4C)c3[nH]2)c2cc[nH]c2c1
InChIInChI=1S/C24H29N7O3/c1-14-12-33-8-6-30(14)23-20-22(28-24(29-23)31-7-9-34-13-15(31)2)27-21(26-20)18-10-16(32-3)11-19-17(18)4-5-25-19/h4-5,10-11,14-15,25H,6-9,12-13H2,1-3H3,(H,26,27,28,29)/t14-,15+/m1/s1
InChIKeyXHFLCHVVYMFRSU-CABCVRRESA-N
XLogP2.96
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine (CID 71519684) is (3R)-4-[8-(6-methoxy-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-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine is COc1cc(-c2nc3nc(N4CCOC[C@@H]4C)nc(N4CCOC[C@H]4C)c3[nH]2)c2cc[nH]c2c1.
What is the InChIKey of (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
The InChIKey is XHFLCHVVYMFRSU-CABCVRRESA-N. The full InChI is InChI=1S/C24H29N7O3/c1-14-12-33-8-6-30(14)23-20-22(28-24(29-23)31-7-9-34-13-15(31)2)27-21(26-20)18-10-16(32-3)11-19-17(18)4-5-25-19/h4-5,10-11,14-15,25H,6-9,12-13H2,1-3H3,(H,26,27,28,29)/t14-,15+/m1/s1.
What are the key properties of (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine?
(3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine has a molecular weight of 463.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[8-(6-methoxy-1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine is sourced from PubChem (CID 71519684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).