[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone

C18H20N6O2S — CID 146418498

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCc1nc2nc(NC(C)c3ccccn3)nc(C(=O)N3CC[C@@H](O)C3)c2s1
InChIInChI=1S/C18H20N6O2S/c1-10(13-5-3-4-7-19-13)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-8-6-12(25)9-24/h3-5,7,10,12,25H,6,8-9H2,1-2H3,(H,20,22,23)/t10?,12-/m1/s1
InChIKeyDFIGAIYEJGFXEE-TVKKRMFBSA-N
MW384.47 g/mol
LogP2.17
Rot. Bonds4

About [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (PubChem CID 146418498) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
PubChem CID146418498
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCc1nc2nc(NC(C)c3ccccn3)nc(C(=O)N3CC[C@@H](O)C3)c2s1
InChIInChI=1S/C18H20N6O2S/c1-10(13-5-3-4-7-19-13)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-8-6-12(25)9-24/h3-5,7,10,12,25H,6,8-9H2,1-2H3,(H,20,22,23)/t10?,12-/m1/s1
InChIKeyDFIGAIYEJGFXEE-TVKKRMFBSA-N
XLogP2.17
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (CID 146418498) is [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is Cc1nc2nc(NC(C)c3ccccn3)nc(C(=O)N3CC[C@@H](O)C3)c2s1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The InChIKey is DFIGAIYEJGFXEE-TVKKRMFBSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-10(13-5-3-4-7-19-13)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-8-6-12(25)9-24/h3-5,7,10,12,25H,6,8-9H2,1-2H3,(H,20,22,23)/t10?,12-/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone has a molecular weight of 384.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 146418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).