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

C28H32FN9O — CID 25263586

IUPAC4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCC(c3ccn[nH]3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H32FN9O/c1-2-38-23(17-36-11-7-18(8-12-36)21-6-10-31-35-21)32-25-27(37-13-15-39-16-14-37)33-26(34-28(25)38)24-19-5-9-30-22(19)4-3-20(24)29/h3-6,9-10,18,30H,2,7-8,11-17H2,1H3,(H,31,35)
InChIKeyXZZKSAXWWRAKJX-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.07
Rot. Bonds6

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

4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine (PubChem CID 25263586) 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-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine
PubChem CID25263586
Molecular FormulaC28H32FN9O
Molecular Weight529.62 g/mol
Exact Mass529.27
IUPAC Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCC(c3ccn[nH]3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H32FN9O/c1-2-38-23(17-36-11-7-18(8-12-36)21-6-10-31-35-21)32-25-27(37-13-15-39-16-14-37)33-26(34-28(25)38)24-19-5-9-30-22(19)4-3-20(24)29/h3-6,9-10,18,30H,2,7-8,11-17H2,1H3,(H,31,35)
InChIKeyXZZKSAXWWRAKJX-UHFFFAOYSA-N
XLogP4.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine (CID 25263586) is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-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-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine is CCn1c(CN2CCC(c3ccn[nH]3)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-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine?
The InChIKey is XZZKSAXWWRAKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-2-38-23(17-36-11-7-18(8-12-36)21-6-10-31-35-21)32-25-27(37-13-15-39-16-14-37)33-26(34-28(25)38)24-19-5-9-30-22(19)4-3-20(24)29/h3-6,9-10,18,30H,2,7-8,11-17H2,1H3,(H,31,35).
What are the key properties of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine?
4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine has a molecular weight of 529.62 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 25263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).