N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C25H25N5O2S — CID 137290179

IUPACN-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H25N5O2S/c1-17(19-12-13-19)29(15-18-8-4-2-5-9-18)22(31)16-33-25-27-23-21(24(32)28-25)14-26-30(23)20-10-6-3-7-11-20/h2-11,14,17,19H,12-13,15-16H2,1H3,(H,27,28,32)
InChIKeyNPBQSEBAQFOZQH-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.03
Rot. Bonds8

About N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 137290179) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID137290179
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H25N5O2S/c1-17(19-12-13-19)29(15-18-8-4-2-5-9-18)22(31)16-33-25-27-23-21(24(32)28-25)14-26-30(23)20-10-6-3-7-11-20/h2-11,14,17,19H,12-13,15-16H2,1H3,(H,27,28,32)
InChIKeyNPBQSEBAQFOZQH-UHFFFAOYSA-N
XLogP4.03
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135903915
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 136906034
benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 135847534
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
N-methyl-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637970

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 137290179) is N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is CC(C1CC1)N(Cc1ccccc1)C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is NPBQSEBAQFOZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-17(19-12-13-19)29(15-18-8-4-2-5-9-18)22(31)16-33-25-27-23-21(24(32)28-25)14-26-30(23)20-10-6-3-7-11-20/h2-11,14,17,19H,12-13,15-16H2,1H3,(H,27,28,32).
What are the key properties of N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 137290179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).