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

C19H21N7O — CID 158004609

IUPAC5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4CCCCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H21N7O/c20-17-15-16(12-6-7-14-13(8-12)24-19(21)27-14)25-26(18(15)23-10-22-17)9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,21,24)(H2,20,22,23)
InChIKeyHDIVMABJQFKTPD-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.38
Rot. Bonds3

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

5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 158004609) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID158004609
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nn(CC4CCCCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H21N7O/c20-17-15-16(12-6-7-14-13(8-12)24-19(21)27-14)25-26(18(15)23-10-22-17)9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,21,24)(H2,20,22,23)
InChIKeyHDIVMABJQFKTPD-UHFFFAOYSA-N
XLogP3.38
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 127046076
5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 175892726
5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 171614492
5-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 46195246
CID 174001207
CID 174001207
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
CID 175668630
5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxyfuran-2-carboxamide
CID 164611641
5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 71142660
5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane
CID 178091085

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 158004609) is 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nn(CC4CCCCC4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is HDIVMABJQFKTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c20-17-15-16(12-6-7-14-13(8-12)24-19(21)27-14)25-26(18(15)23-10-22-17)9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,21,24)(H2,20,22,23).
What are the key properties of 5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 363.43 g/mol, XLogP of 3.38, 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-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 158004609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).