5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C18H19N7O — CID 127045862

IUPAC5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C18H19N7O/c19-16-14-15(11-5-6-13-12(7-11)23-18(20)26-13)24-25(17(14)22-9-21-16)8-10-3-1-2-4-10/h5-7,9-10H,1-4,8H2,(H2,20,23)(H2,19,21,22)
InChIKeyGUFVTKTWKYLOQP-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.99
Rot. Bonds3

About 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 127045862) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID127045862
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C18H19N7O/c19-16-14-15(11-5-6-13-12(7-11)23-18(20)26-13)24-25(17(14)22-9-21-16)8-10-3-1-2-4-10/h5-7,9-10H,1-4,8H2,(H2,20,23)(H2,19,21,22)
InChIKeyGUFVTKTWKYLOQP-UHFFFAOYSA-N
XLogP2.99
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 127045862) is 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is GUFVTKTWKYLOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c19-16-14-15(11-5-6-13-12(7-11)23-18(20)26-13)24-25(17(14)22-9-21-16)8-10-3-1-2-4-10/h5-7,9-10H,1-4,8H2,(H2,20,23)(H2,19,21,22).
What are the key properties of 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 349.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 127045862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).