N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide

C19H20N6O3S — CID 136960048

IUPACN'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide
SMILESNC(=O)C(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC1CCCC1
InChIInChI=1S/C19H20N6O3S/c20-15(26)14(18(28)22-11-6-4-5-7-11)29-19-23-16-13(17(27)24-19)10-21-25(16)12-8-2-1-3-9-12/h1-3,8-11,14H,4-7H2,(H2,20,26)(H,22,28)(H,23,24,27)
InChIKeyNNULKENWCWKQLJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.11
Rot. Bonds6

About N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide

N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide (PubChem CID 136960048) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide.

Molecular Properties

Compound NameN'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide
PubChem CID136960048
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC NameN'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide
SMILESNC(=O)C(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC1CCCC1
InChIInChI=1S/C19H20N6O3S/c20-15(26)14(18(28)22-11-6-4-5-7-11)29-19-23-16-13(17(27)24-19)10-21-25(16)12-8-2-1-3-9-12/h1-3,8-11,14H,4-7H2,(H2,20,26)(H,22,28)(H,23,24,27)
InChIKeyNNULKENWCWKQLJ-UHFFFAOYSA-N
XLogP1.11
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135897412
(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
CID 135870246
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 136906034
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-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
6-[(2-cyclohexyl-2-hydroxyethyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136528482
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587
N-cyclohexyl-2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135521944
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103
(2S)-N-(2-methylsulfanylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135953956

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide?
The IUPAC name of N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide (CID 136960048) is N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide.
What is the SMILES notation for N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide?
The canonical SMILES for N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide is NC(=O)C(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC1CCCC1.
What is the InChIKey of N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide?
The InChIKey is NNULKENWCWKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c20-15(26)14(18(28)22-11-6-4-5-7-11)29-19-23-16-13(17(27)24-19)10-21-25(16)12-8-2-1-3-9-12/h1-3,8-11,14H,4-7H2,(H2,20,26)(H,22,28)(H,23,24,27).
What are the key properties of N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide?
N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide has a molecular weight of 412.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide is sourced from PubChem (CID 136960048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).