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

C20H25N5O2S — CID 135842976

IUPAC2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H25N5O2S/c1-12(2)24(13(3)4)19(27)14(5)28-20-22-17-16(18(26)23-20)11-21-25(17)15-9-7-6-8-10-15/h6-14H,1-5H3,(H,22,23,26)
InChIKeyJAJSVUDETCHHAS-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.23
Rot. Bonds6

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

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide (PubChem CID 135842976) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
PubChem CID135842976
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H25N5O2S/c1-12(2)24(13(3)4)19(27)14(5)28-20-22-17-16(18(26)23-20)11-21-25(17)15-9-7-6-8-10-15/h6-14H,1-5H3,(H,22,23,26)
InChIKeyJAJSVUDETCHHAS-UHFFFAOYSA-N
XLogP3.23
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
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
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
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934133

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide (CID 135842976) is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide is CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is JAJSVUDETCHHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12(2)24(13(3)4)19(27)14(5)28-20-22-17-16(18(26)23-20)11-21-25(17)15-9-7-6-8-10-15/h6-14H,1-5H3,(H,22,23,26).
What are the key properties of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 399.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 135842976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).