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

C28H33N9O — CID 25263722

IUPAC4-[9-ethyl-2-(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(-c3cccc4[nH]ccc34)nc21
InChIInChI=1S/C28H33N9O/c1-2-37-24(18-35-12-8-19(9-13-35)22-7-11-30-34-22)31-25-27(36-14-16-38-17-15-36)32-26(33-28(25)37)21-4-3-5-23-20(21)6-10-29-23/h3-7,10-11,19,29H,2,8-9,12-18H2,1H3,(H,30,34)
InChIKeyFPEMDSMTBDDNEE-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.93
Rot. Bonds6

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

4-[9-ethyl-2-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine (PubChem CID 25263722) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[9-ethyl-2-(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-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine
PubChem CID25263722
Molecular FormulaC28H33N9O
Molecular Weight511.63 g/mol
Exact Mass511.28
IUPAC Name4-[9-ethyl-2-(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(-c3cccc4[nH]ccc34)nc21
InChIInChI=1S/C28H33N9O/c1-2-37-24(18-35-12-8-19(9-13-35)22-7-11-30-34-22)31-25-27(36-14-16-38-17-15-36)32-26(33-28(25)37)21-4-3-5-23-20(21)6-10-29-23/h3-7,10-11,19,29H,2,8-9,12-18H2,1H3,(H,30,34)
InChIKeyFPEMDSMTBDDNEE-UHFFFAOYSA-N
XLogP3.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.93
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-(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-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine (CID 25263722) is 4-[9-ethyl-2-(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-(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-(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(-c3cccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[9-ethyl-2-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine?
The InChIKey is FPEMDSMTBDDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O/c1-2-37-24(18-35-12-8-19(9-13-35)22-7-11-30-34-22)31-25-27(36-14-16-38-17-15-36)32-26(33-28(25)37)21-4-3-5-23-20(21)6-10-29-23/h3-7,10-11,19,29H,2,8-9,12-18H2,1H3,(H,30,34).
What are the key properties of 4-[9-ethyl-2-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine?
4-[9-ethyl-2-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine has a molecular weight of 511.63 g/mol, XLogP of 3.93, 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-(1H-indol-4-yl)-8-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 25263722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).