1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C30H30N4O2 — CID 135702860

IUPAC1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(O)C(CCCc1ccccc1)n1ncc2c(=O)[nH]c(Cc3ccc(-c4ccccc4)cc3)nc21
InChIInChI=1S/C30H30N4O2/c1-21(35)27(14-8-11-22-9-4-2-5-10-22)34-29-26(20-31-34)30(36)33-28(32-29)19-23-15-17-25(18-16-23)24-12-6-3-7-13-24/h2-7,9-10,12-13,15-18,20-21,27,35H,8,11,14,19H2,1H3,(H,32,33,36)
InChIKeyWBXAEFOAUPHEDD-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.32
Rot. Bonds9

About 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135702860) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135702860
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(O)C(CCCc1ccccc1)n1ncc2c(=O)[nH]c(Cc3ccc(-c4ccccc4)cc3)nc21
InChIInChI=1S/C30H30N4O2/c1-21(35)27(14-8-11-22-9-4-2-5-10-22)34-29-26(20-31-34)30(36)33-28(32-29)19-23-15-17-25(18-16-23)24-12-6-3-7-13-24/h2-7,9-10,12-13,15-18,20-21,27,35H,8,11,14,19H2,1H3,(H,32,33,36)
InChIKeyWBXAEFOAUPHEDD-UHFFFAOYSA-N
XLogP5.32
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 136858372
CID 136858372
CID 124107828
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CID 135702887
CID 135702887
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CID 136057562

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135702860) is 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(O)C(CCCc1ccccc1)n1ncc2c(=O)[nH]c(Cc3ccc(-c4ccccc4)cc3)nc21.
What is the InChIKey of 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WBXAEFOAUPHEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-21(35)27(14-8-11-22-9-4-2-5-10-22)34-29-26(20-31-34)30(36)33-28(32-29)19-23-15-17-25(18-16-23)24-12-6-3-7-13-24/h2-7,9-10,12-13,15-18,20-21,27,35H,8,11,14,19H2,1H3,(H,32,33,36).
What are the key properties of 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 478.60 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-phenylhexan-3-yl)-6-[(4-phenylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135702860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).