(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide

C21H24ClN5O2S — CID 135870246

IUPAC(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESC[C@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H24ClN5O2S/c1-13(19(28)24-15-8-4-2-3-5-9-15)30-21-25-18-17(20(29)26-21)12-23-27(18)16-10-6-7-14(22)11-16/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,24,28)(H,25,26,29)/t13-/m0/s1
InChIKeyXQIQPOFVJXXZCO-ZDUSSCGKSA-N
MW445.98 g/mol
LogP4.08
Rot. Bonds5

About (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide

(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide (PubChem CID 135870246) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
PubChem CID135870246
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESC[C@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H24ClN5O2S/c1-13(19(28)24-15-8-4-2-3-5-9-15)30-21-25-18-17(20(29)26-21)12-23-27(18)16-10-6-7-14(22)11-16/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,24,28)(H,25,26,29)/t13-/m0/s1
InChIKeyXQIQPOFVJXXZCO-ZDUSSCGKSA-N
XLogP4.08
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174486
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 135941777
N'-cyclopentyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanediamide
CID 136960048
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587
N-cyclopentyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686082
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
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide?
The IUPAC name of (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide (CID 135870246) is (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide.
What is the SMILES notation for (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide?
The canonical SMILES for (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide is C[C@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide?
The InChIKey is XQIQPOFVJXXZCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-13(19(28)24-15-8-4-2-3-5-9-15)30-21-25-18-17(20(29)26-21)12-23-27(18)16-10-6-7-14(22)11-16/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,24,28)(H,25,26,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide?
(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide has a molecular weight of 445.98 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide is sourced from PubChem (CID 135870246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).