4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one

C17H20N8O — CID 136661940

IUPAC4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESCn1ncc2c(N)nc(NC3CC(c4cc(=O)[nH]c(C5CC5)n4)C3)nc21
InChIInChI=1S/C17H20N8O/c1-25-16-11(7-19-25)14(18)23-17(24-16)20-10-4-9(5-10)12-6-13(26)22-15(21-12)8-2-3-8/h6-10H,2-5H2,1H3,(H,21,22,26)(H3,18,20,23,24)
InChIKeyOBKWPYIYSNHXKC-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.26
Rot. Bonds4

About 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one

4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 136661940) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID136661940
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESCn1ncc2c(N)nc(NC3CC(c4cc(=O)[nH]c(C5CC5)n4)C3)nc21
InChIInChI=1S/C17H20N8O/c1-25-16-11(7-19-25)14(18)23-17(24-16)20-10-4-9(5-10)12-6-13(26)22-15(21-12)8-2-3-8/h6-10H,2-5H2,1H3,(H,21,22,26)(H3,18,20,23,24)
InChIKeyOBKWPYIYSNHXKC-UHFFFAOYSA-N
XLogP1.26
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one (CID 136661940) is 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one is Cn1ncc2c(N)nc(NC3CC(c4cc(=O)[nH]c(C5CC5)n4)C3)nc21.
What is the InChIKey of 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is OBKWPYIYSNHXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-25-16-11(7-19-25)14(18)23-17(24-16)20-10-4-9(5-10)12-6-13(26)22-15(21-12)8-2-3-8/h6-10H,2-5H2,1H3,(H,21,22,26)(H3,18,20,23,24).
What are the key properties of 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one?
4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 352.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclobutyl]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136661940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).