5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine

C19H20N6O2S — CID 135129326

IUPAC5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCc1cc(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C19H20N6O2S/c1-12-7-13(11-28-12)21-19-22-16-3-5-25(14-8-20-24(2)9-14)17(16)18(23-19)27-15-4-6-26-10-15/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,22,23)/t15-/m0/s1
InChIKeyVJGXBLCOWFTNSS-HNNXBMFYSA-N
MW396.48 g/mol
LogP3.44
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine

5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129326) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129326
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCc1cc(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C19H20N6O2S/c1-12-7-13(11-28-12)21-19-22-16-3-5-25(14-8-20-24(2)9-14)17(16)18(23-19)27-15-4-6-26-10-15/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,22,23)/t15-/m0/s1
InChIKeyVJGXBLCOWFTNSS-HNNXBMFYSA-N
XLogP3.44
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (CID 135129326) is 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is Cc1cc(Nc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is VJGXBLCOWFTNSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-12-7-13(11-28-12)21-19-22-16-3-5-25(14-8-20-24(2)9-14)17(16)18(23-19)27-15-4-6-26-10-15/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 396.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-N-(5-methylthiophen-3-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).