1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H22N6OS — CID 137268834

IUPAC1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1cnc(CCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)s1
InChIInChI=1S/C16H22N6OS/c1-5-10-8-18-12(24-10)6-7-17-15-20-13-11(14(23)21-15)9-19-22(13)16(2,3)4/h8-9H,5-7H2,1-4H3,(H2,17,20,21,23)
InChIKeyLTSZLTKCNQROHL-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.55
Rot. Bonds5

About 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137268834) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137268834
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1cnc(CCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)s1
InChIInChI=1S/C16H22N6OS/c1-5-10-8-18-12(24-10)6-7-17-15-20-13-11(14(23)21-15)9-19-22(13)16(2,3)4/h8-9H,5-7H2,1-4H3,(H2,17,20,21,23)
InChIKeyLTSZLTKCNQROHL-UHFFFAOYSA-N
XLogP2.55
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137268834) is 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1cnc(CCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)s1.
What is the InChIKey of 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LTSZLTKCNQROHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-5-10-8-18-12(24-10)6-7-17-15-20-13-11(14(23)21-15)9-19-22(13)16(2,3)4/h8-9H,5-7H2,1-4H3,(H2,17,20,21,23).
What are the key properties of 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 346.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137268834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).