6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H21N5OS — CID 137210509

IUPAC6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCS1
InChIInChI=1S/C18H21N5OS/c1-13-7-8-22(9-10-25-13)12-16-20-17-15(18(24)21-16)11-19-23(17)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,20,21,24)
InChIKeyJRZVKCUEXGIIHQ-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.44
Rot. Bonds3

About 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137210509) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137210509
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCS1
InChIInChI=1S/C18H21N5OS/c1-13-7-8-22(9-10-25-13)12-16-20-17-15(18(24)21-16)11-19-23(17)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,20,21,24)
InChIKeyJRZVKCUEXGIIHQ-UHFFFAOYSA-N
XLogP2.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile
CID 135965634
6-[[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136706522
6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989463
6-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136741996
1-phenyl-6-[(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137242950
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136902461
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
6-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274788
6-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136743382
6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136745062
6-[(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989716
1-methyl-6-[(3-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609

Frequently Asked Questions

What is the IUPAC name of 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137210509) is 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCS1.
What is the InChIKey of 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JRZVKCUEXGIIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-7-8-22(9-10-25-13)12-16-20-17-15(18(24)21-16)11-19-23(17)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,20,21,24).
What are the key properties of 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 355.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137210509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).