6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H26N6O3 — CID 166217841

IUPAC6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)cc(N2CCCN(c3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C24H26N6O3/c1-32-19-13-18(14-20(15-19)33-2)28-9-6-10-29(12-11-28)24-26-22-21(23(31)27-24)16-25-30(22)17-7-4-3-5-8-17/h3-5,7-8,13-16H,6,9-12H2,1-2H3,(H,26,27,31)
InChIKeyHARSYEUCTAVGRX-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.84
Rot. Bonds5

About 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166217841) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166217841
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)cc(N2CCCN(c3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C24H26N6O3/c1-32-19-13-18(14-20(15-19)33-2)28-9-6-10-29(12-11-28)24-26-22-21(23(31)27-24)16-25-30(22)17-7-4-3-5-8-17/h3-5,7-8,13-16H,6,9-12H2,1-2H3,(H,26,27,31)
InChIKeyHARSYEUCTAVGRX-UHFFFAOYSA-N
XLogP2.84
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-6-piperazin-1-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991240
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
6-[(3S)-3-hydroxypiperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136757975
1-methyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141390559
6-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136757977
6-(4-methoxyphenyl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135426480
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269886
6-(2-oxopiperidin-1-yl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991244
6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137271666
6-[2-(3-methoxyphenoxy)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258240
6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137266330

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166217841) is 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cc(OC)cc(N2CCCN(c3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HARSYEUCTAVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-32-19-13-18(14-20(15-19)33-2)28-9-6-10-29(12-11-28)24-26-22-21(23(31)27-24)16-25-30(22)17-7-4-3-5-8-17/h3-5,7-8,13-16H,6,9-12H2,1-2H3,(H,26,27,31).
What are the key properties of 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 446.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166217841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).