6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine

C17H27N5O — CID 95722949

IUPAC6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCC[C@H]3CCOC3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H27N5O/c1-17(2,3)16-20-14(13-10-19-22(4)15(13)21-16)18-8-5-6-12-7-9-23-11-12/h10,12H,5-9,11H2,1-4H3,(H,18,20,21)/t12-/m0/s1
InChIKeyIXCOAHOPSSDOLA-LBPRGKRZSA-N
MW317.44 g/mol
LogP2.89
Rot. Bonds5

About 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 95722949) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID95722949
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCC[C@H]3CCOC3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H27N5O/c1-17(2,3)16-20-14(13-10-19-22(4)15(13)21-16)18-8-5-6-12-7-9-23-11-12/h10,12H,5-9,11H2,1-4H3,(H,18,20,21)/t12-/m0/s1
InChIKeyIXCOAHOPSSDOLA-LBPRGKRZSA-N
XLogP2.89
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 95722949) is 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCCC[C@H]3CCOC3)nc(C(C)(C)C)nc21.
What is the InChIKey of 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IXCOAHOPSSDOLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O/c1-17(2,3)16-20-14(13-10-19-22(4)15(13)21-16)18-8-5-6-12-7-9-23-11-12/h10,12H,5-9,11H2,1-4H3,(H,18,20,21)/t12-/m0/s1.
What are the key properties of 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 317.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 95722949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).