2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide

C18H20N6O2S — CID 136843464

IUPAC2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)[C@@H]1CCSC1
InChIInChI=1S/C18H20N6O2S/c1-23(12-6-7-27-10-12)9-16(25)22-14-4-2-3-5-15(14)24-17-13(8-21-24)18(26)20-11-19-17/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,22,25)(H,19,20,26)/t12-/m1/s1
InChIKeyULKZFFLZDWQVTR-GFCCVEGCSA-N
MW384.47 g/mol
LogP1.48
Rot. Bonds5

About 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide

2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide (PubChem CID 136843464) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
PubChem CID136843464
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)[C@@H]1CCSC1
InChIInChI=1S/C18H20N6O2S/c1-23(12-6-7-27-10-12)9-16(25)22-14-4-2-3-5-15(14)24-17-13(8-21-24)18(26)20-11-19-17/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,22,25)(H,19,20,26)/t12-/m1/s1
InChIKeyULKZFFLZDWQVTR-GFCCVEGCSA-N
XLogP1.48
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide (CID 136843464) is 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide is CN(CC(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)[C@@H]1CCSC1.
What is the InChIKey of 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The InChIKey is ULKZFFLZDWQVTR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-23(12-6-7-27-10-12)9-16(25)22-14-4-2-3-5-15(14)24-17-13(8-21-24)18(26)20-11-19-17/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,22,25)(H,19,20,26)/t12-/m1/s1.
What are the key properties of 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide has a molecular weight of 384.47 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 136843464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).