ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine

C25H37N7O — CID 168921094

IUPACethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine
SMILESCC.CCN1c2nc(-c3cccc(C4=NN(C)CC4)c3)nc(N3CCOCC3)c2N(C)C1C
InChIInChI=1S/C23H31N7O.C2H6/c1-5-30-16(2)28(4)20-22(29-11-13-31-14-12-29)24-21(25-23(20)30)18-8-6-7-17(15-18)19-9-10-27(3)26-19;1-2/h6-8,15-16H,5,9-14H2,1-4H3;1-2H3
InChIKeyCDQOTGLCGXLSDH-UHFFFAOYSA-N
MW451.62 g/mol
LogP3.67
Rot. Bonds4

About ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine

ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine (PubChem CID 168921094) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine.

Molecular Properties

Compound Nameethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine
PubChem CID168921094
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC Nameethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine
SMILESCC.CCN1c2nc(-c3cccc(C4=NN(C)CC4)c3)nc(N3CCOCC3)c2N(C)C1C
InChIInChI=1S/C23H31N7O.C2H6/c1-5-30-16(2)28(4)20-22(29-11-13-31-14-12-29)24-21(25-23(20)30)18-8-6-7-17(15-18)19-9-10-27(3)26-19;1-2/h6-8,15-16H,5,9-14H2,1-4H3;1-2H3
InChIKeyCDQOTGLCGXLSDH-UHFFFAOYSA-N
XLogP3.67
TPSA60.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(Z)-1-[3-(9-ethyl-7-methyl-6-morpholin-4-yl-8-pyridin-4-yl-8H-purin-2-yl)phenyl]-3-methyliminoprop-1-en-1-amine;methanol
CID 168921121
4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine
CID 168921038
4-(4-ethyl-6-phenyl-1,3,5-triazin-2-yl)morpholine
CID 141367198
[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate
CID 154618056
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726
1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
CID 168921626
4-[2-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 154618052
3-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenol
CID 89120666
4-[2-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]morpholine
CID 42635323
3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987
4-[1-methyl-6-(3-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 70702032
3-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenol
CID 44600808

Frequently Asked Questions

What is the IUPAC name of ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine?
The IUPAC name of ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine (CID 168921094) is ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine.
What is the SMILES notation for ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine?
The canonical SMILES for ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine is CC.CCN1c2nc(-c3cccc(C4=NN(C)CC4)c3)nc(N3CCOCC3)c2N(C)C1C.
What is the InChIKey of ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine?
The InChIKey is CDQOTGLCGXLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O.C2H6/c1-5-30-16(2)28(4)20-22(29-11-13-31-14-12-29)24-21(25-23(20)30)18-8-6-7-17(15-18)19-9-10-27(3)26-19;1-2/h6-8,15-16H,5,9-14H2,1-4H3;1-2H3.
What are the key properties of ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine?
ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine has a molecular weight of 451.62 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[9-ethyl-7,8-dimethyl-2-[3-(2-methyl-3,4-dihydropyrazol-5-yl)phenyl]-8H-purin-6-yl]morpholine is sourced from PubChem (CID 168921094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).