4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

C28H32FN9O — CID 25263585

IUPAC4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCC(n3cccn3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H32FN9O/c1-2-37-23(18-35-12-7-19(8-13-35)38-11-3-9-31-38)32-25-27(36-14-16-39-17-15-36)33-26(34-28(25)37)24-20-6-10-30-22(20)5-4-21(24)29/h3-6,9-11,19,30H,2,7-8,12-18H2,1H3
InChIKeyNGNIHYKZVFDVLE-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.00
Rot. Bonds6

About 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 25263585) has the molecular formula C28H32FN9O and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID25263585
Molecular FormulaC28H32FN9O
Molecular Weight529.62 g/mol
Exact Mass529.27
IUPAC Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCC(n3cccn3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H32FN9O/c1-2-37-23(18-35-12-7-19(8-13-35)38-11-3-9-31-38)32-25-27(36-14-16-39-17-15-36)33-26(34-28(25)37)24-20-6-10-30-22(20)5-4-21(24)29/h3-6,9-11,19,30H,2,7-8,12-18H2,1H3
InChIKeyNGNIHYKZVFDVLE-UHFFFAOYSA-N
XLogP4.00
TPSA92.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.00
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-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine (CID 25263585) is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is CCn1c(CN2CCC(n3cccn3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is NGNIHYKZVFDVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-2-37-23(18-35-12-7-19(8-13-35)38-11-3-9-31-38)32-25-27(36-14-16-39-17-15-36)33-26(34-28(25)37)24-20-6-10-30-22(20)5-4-21(24)29/h3-6,9-11,19,30H,2,7-8,12-18H2,1H3.
What are the key properties of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine?
4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 529.62 g/mol, XLogP of 4.00, 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-(5-fluoro-1H-indol-4-yl)-8-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 25263585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).