(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide

C21H24N6O3S — CID 135897412

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H24N6O3S/c1-13(18(28)25-20(30)23-14-8-4-2-5-9-14)31-21-24-17-16(19(29)26-21)12-22-27(17)15-10-6-3-7-11-15/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,26,29)(H2,23,25,28,30)/t13-/m0/s1
InChIKeyAJQSNCXZLHSPER-ZDUSSCGKSA-N
MW440.53 g/mol
LogP2.75
Rot. Bonds5

About (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide

(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide (PubChem CID 135897412) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
PubChem CID135897412
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H24N6O3S/c1-13(18(28)25-20(30)23-14-8-4-2-5-9-14)31-21-24-17-16(19(29)26-21)12-22-27(17)15-10-6-3-7-11-15/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,26,29)(H2,23,25,28,30)/t13-/m0/s1
InChIKeyAJQSNCXZLHSPER-ZDUSSCGKSA-N
XLogP2.75
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
(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'-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-(1-phenylethyl)propanamide
CID 135930587
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
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183
N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide (CID 135897412) is (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide is C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The InChIKey is AJQSNCXZLHSPER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13(18(28)25-20(30)23-14-8-4-2-5-9-14)31-21-24-17-16(19(29)26-21)12-22-27(17)15-10-6-3-7-11-15/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,26,29)(H2,23,25,28,30)/t13-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide has a molecular weight of 440.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 135897412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).