4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine

C21H22IN7O — CID 168921038

IUPAC4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine
SMILESCCn1c(I)nc2c(N3CCOCC3)nc(-c3cccc(-c4ccn(C)n4)c3)nc21
InChIInChI=1S/C21H22IN7O/c1-3-29-20-17(23-21(29)22)19(28-9-11-30-12-10-28)24-18(25-20)15-6-4-5-14(13-15)16-7-8-27(2)26-16/h4-8,13H,3,9-12H2,1-2H3
InChIKeyBIAWHJUCRBMJBE-UHFFFAOYSA-N
MW515.36 g/mol
LogP3.35
Rot. Bonds4

About 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine

4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine (PubChem CID 168921038) has the molecular formula C21H22IN7O and a molecular weight of 515.36 g/mol. Its IUPAC name is 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine
PubChem CID168921038
Molecular FormulaC21H22IN7O
Molecular Weight515.36 g/mol
Exact Mass515.09
IUPAC Name4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine
SMILESCCn1c(I)nc2c(N3CCOCC3)nc(-c3cccc(-c4ccn(C)n4)c3)nc21
InChIInChI=1S/C21H22IN7O/c1-3-29-20-17(23-21(29)22)19(28-9-11-30-12-10-28)24-18(25-20)15-6-4-5-14(13-15)16-7-8-27(2)26-16/h4-8,13H,3,9-12H2,1-2H3
InChIKeyBIAWHJUCRBMJBE-UHFFFAOYSA-N
XLogP3.35
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
CID 168921626
4-[9-ethyl-2-(6-methyl-5-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921146
4-[2-(1-ethylpyrazol-3-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921077
N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine
CID 168921087
4-[9-ethyl-2-(4-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921480
3-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenol
CID 44600808
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726
N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
CID 69079948
(Z)-1-[3-(8,9-dimethyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 168921019
4-[9-ethyl-2-(1H-indazol-4-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920804
[2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-yl]methanol
CID 172812427
4-[2-(5-methyl-3-phenylpyrazol-1-yl)-6-[2-(1-methylpyrazol-3-yl)ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]morpholine
CID 156832307

Frequently Asked Questions

What is the IUPAC name of 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine (CID 168921038) is 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine is CCn1c(I)nc2c(N3CCOCC3)nc(-c3cccc(-c4ccn(C)n4)c3)nc21.
What is the InChIKey of 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine?
The InChIKey is BIAWHJUCRBMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN7O/c1-3-29-20-17(23-21(29)22)19(28-9-11-30-12-10-28)24-18(25-20)15-6-4-5-14(13-15)16-7-8-27(2)26-16/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine?
4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine has a molecular weight of 515.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine is sourced from PubChem (CID 168921038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).