1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone

C25H30N6O2 — CID 59374554

IUPAC1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2C2CC2)n3[C@H]2CCOC2)CC1
InChIInChI=1S/C25H30N6O2/c1-16-26-24(30-12-10-29(11-13-30)17(2)32)22-25(27-16)31(19-9-14-33-15-19)23(28-22)21-6-4-3-5-20(21)18-7-8-18/h3-6,18-19H,7-15H2,1-2H3/t19-/m0/s1
InChIKeyFSXWXYHJYCXRAY-IBGZPJMESA-N
MW446.56 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone

1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone (PubChem CID 59374554) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone
PubChem CID59374554
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2C2CC2)n3[C@H]2CCOC2)CC1
InChIInChI=1S/C25H30N6O2/c1-16-26-24(30-12-10-29(11-13-30)17(2)32)22-25(27-16)31(19-9-14-33-15-19)23(28-22)21-6-4-3-5-20(21)18-7-8-18/h3-6,18-19H,7-15H2,1-2H3/t19-/m0/s1
InChIKeyFSXWXYHJYCXRAY-IBGZPJMESA-N
XLogP3.31
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
CID 68605512
8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68604144
1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 68603490
2-[8-(2-chlorophenyl)-2-methyl-9-(oxolan-3-yl)purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604878
2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604984
2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
CID 68604955
8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374609
8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68603392
8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
CID 59374574
8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
CID 162317431
1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 67433959
6-chloro-8-(4-chloro-3-pyridinyl)-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374647

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone (CID 59374554) is 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2C2CC2)n3[C@H]2CCOC2)CC1.
What is the InChIKey of 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is FSXWXYHJYCXRAY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16-26-24(30-12-10-29(11-13-30)17(2)32)22-25(27-16)31(19-9-14-33-15-19)23(28-22)21-6-4-3-5-20(21)18-7-8-18/h3-6,18-19H,7-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone?
1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 446.56 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59374554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).