4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

C29H38N8O2 — CID 25264950

IUPAC4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc21
InChIInChI=1S/C29H38N8O2/c1-2-37-25(20-34-10-7-21(8-11-34)35-12-16-38-17-13-35)31-26-28(36-14-18-39-19-15-36)32-27(33-29(26)37)23-4-3-5-24-22(23)6-9-30-24/h3-6,9,21,30H,2,7-8,10-20H2,1H3
InChIKeyKKYWRQPBOFCTNM-UHFFFAOYSA-N
MW530.68 g/mol
LogP3.13
Rot. Bonds6

About 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 25264950) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID25264950
Molecular FormulaC29H38N8O2
Molecular Weight530.68 g/mol
Exact Mass530.31
IUPAC Name4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc21
InChIInChI=1S/C29H38N8O2/c1-2-37-25(20-34-10-7-21(8-11-34)35-12-16-38-17-13-35)31-26-28(36-14-18-39-19-15-36)32-27(33-29(26)37)23-4-3-5-24-22(23)6-9-30-24/h3-6,9,21,30H,2,7-8,10-20H2,1H3
InChIKeyKKYWRQPBOFCTNM-UHFFFAOYSA-N
XLogP3.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (CID 25264950) is 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is CCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is KKYWRQPBOFCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-2-37-25(20-34-10-7-21(8-11-34)35-12-16-38-17-13-35)31-26-28(36-14-18-39-19-15-36)32-27(33-29(26)37)23-4-3-5-24-22(23)6-9-30-24/h3-6,9,21,30H,2,7-8,10-20H2,1H3.
What are the key properties of 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 530.68 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-2-(1H-indol-4-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 25264950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).