2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol

C18H24N6O2 — CID 24905198

IUPAC2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol
SMILESCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
InChIInChI=1S/C18H24N6O2/c1-10(2)24-18-15(17(19)20-9-21-18)16(23-24)12-5-6-13(14(7-12)26-4)22-11(3)8-25/h5-7,9-11,22,25H,8H2,1-4H3,(H2,19,20,21)
InChIKeyKAANTKMOHHINMM-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol

2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol (PubChem CID 24905198) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol.

Molecular Properties

Compound Name2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol
PubChem CID24905198
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol
SMILESCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
InChIInChI=1S/C18H24N6O2/c1-10(2)24-18-15(17(19)20-9-21-18)16(23-24)12-5-6-13(14(7-12)26-4)22-11(3)8-25/h5-7,9-11,22,25H,8H2,1-4H3,(H2,19,20,21)
InChIKeyKAANTKMOHHINMM-UHFFFAOYSA-N
XLogP2.46
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol?
The IUPAC name of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol (CID 24905198) is 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol.
What is the SMILES notation for 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol?
The canonical SMILES for 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol is COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO.
What is the InChIKey of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol?
The InChIKey is KAANTKMOHHINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-10(2)24-18-15(17(19)20-9-21-18)16(23-24)12-5-6-13(14(7-12)26-4)22-11(3)8-25/h5-7,9-11,22,25H,8H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol?
2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol has a molecular weight of 356.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyanilino]propan-1-ol is sourced from PubChem (CID 24905198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).