3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C17H19ClN8O — CID 142608592

IUPAC3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)[C@H](C)n1nc(-c2cc3nc(N)oc3cc2Cl)c2c(N)nc(N)nc21
InChIInChI=1S/C17H19ClN8O/c1-6(2)7(3)26-15-12(14(19)23-16(20)24-15)13(25-26)8-4-10-11(5-9(8)18)27-17(21)22-10/h4-7H,1-3H3,(H2,21,22)(H4,19,20,23,24)/t7-/m0/s1
InChIKeyZMZDWVWBWMSXHR-ZETCQYMHSA-N
MW386.85 g/mol
LogP3.25
Rot. Bonds3

About 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608592) has the molecular formula C17H19ClN8O and a molecular weight of 386.85 g/mol. Its IUPAC name is 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608592
Molecular FormulaC17H19ClN8O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Name3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)[C@H](C)n1nc(-c2cc3nc(N)oc3cc2Cl)c2c(N)nc(N)nc21
InChIInChI=1S/C17H19ClN8O/c1-6(2)7(3)26-15-12(14(19)23-16(20)24-15)13(25-26)8-4-10-11(5-9(8)18)27-17(21)22-10/h4-7H,1-3H3,(H2,21,22)(H4,19,20,23,24)/t7-/m0/s1
InChIKeyZMZDWVWBWMSXHR-ZETCQYMHSA-N
XLogP3.25
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608592) is 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)[C@H](C)n1nc(-c2cc3nc(N)oc3cc2Cl)c2c(N)nc(N)nc21.
What is the InChIKey of 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is ZMZDWVWBWMSXHR-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H19ClN8O/c1-6(2)7(3)26-15-12(14(19)23-16(20)24-15)13(25-26)8-4-10-11(5-9(8)18)27-17(21)22-10/h4-7H,1-3H3,(H2,21,22)(H4,19,20,23,24)/t7-/m0/s1.
What are the key properties of 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 386.85 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-chloro-1,3-benzoxazol-5-yl)-1-[(2S)-3-methylbutan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).