1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one

C17H26N6O — CID 70724147

IUPAC1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one
SMILESCc1nn(C)c2ncnc(N(C)CC3CC(=O)N(C(C)(C)C)C3)c12
InChIInChI=1S/C17H26N6O/c1-11-14-15(18-10-19-16(14)22(6)20-11)21(5)8-12-7-13(24)23(9-12)17(2,3)4/h10,12H,7-9H2,1-6H3
InChIKeyLELHKISDSDWNQI-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.75
Rot. Bonds3

About 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one

1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one (PubChem CID 70724147) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one
PubChem CID70724147
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one
SMILESCc1nn(C)c2ncnc(N(C)CC3CC(=O)N(C(C)(C)C)C3)c12
InChIInChI=1S/C17H26N6O/c1-11-14-15(18-10-19-16(14)22(6)20-11)21(5)8-12-7-13(24)23(9-12)17(2,3)4/h10,12H,7-9H2,1-6H3
InChIKeyLELHKISDSDWNQI-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one (CID 70724147) is 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one is Cc1nn(C)c2ncnc(N(C)CC3CC(=O)N(C(C)(C)C)C3)c12.
What is the InChIKey of 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is LELHKISDSDWNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-11-14-15(18-10-19-16(14)22(6)20-11)21(5)8-12-7-13(24)23(9-12)17(2,3)4/h10,12H,7-9H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one?
1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 330.44 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 70724147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).