6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19N9OS — CID 135890783

IUPAC6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C18H19N9OS/c1-10(13-21-16(19)25-17(22-13)26(2)3)29-18-23-14-12(15(28)24-18)9-20-27(14)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,23,24,28)(H2,19,21,22,25)/t10-/m1/s1
InChIKeyHYEDSOIGWGDUOA-SNVBAGLBSA-N
MW409.48 g/mol
LogP1.80
Rot. Bonds5

About 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135890783) has the molecular formula C18H19N9OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135890783
Molecular FormulaC18H19N9OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C18H19N9OS/c1-10(13-21-16(19)25-17(22-13)26(2)3)29-18-23-14-12(15(28)24-18)9-20-27(14)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,23,24,28)(H2,19,21,22,25)/t10-/m1/s1
InChIKeyHYEDSOIGWGDUOA-SNVBAGLBSA-N
XLogP1.80
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
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
1-phenyl-6-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135876368
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135929669
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135890783) is 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HYEDSOIGWGDUOA-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19N9OS/c1-10(13-21-16(19)25-17(22-13)26(2)3)29-18-23-14-12(15(28)24-18)9-20-27(14)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,23,24,28)(H2,19,21,22,25)/t10-/m1/s1.
What are the key properties of 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 409.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135890783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).