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

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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).