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

C18H22N8O — CID 142608587

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C18H22N8O/c1-8(2)6-9(3)26-16-13(15(19)23-17(20)24-16)14(25-26)10-4-5-12-11(7-10)22-18(21)27-12/h4-5,7-9H,6H2,1-3H3,(H2,21,22)(H4,19,20,23,24)/t9-/m0/s1
InChIKeyCVMZRJQIEUQWJM-VIFPVBQESA-N
MW366.43 g/mol
LogP2.99
Rot. Bonds4

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

3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608587) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608587
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C18H22N8O/c1-8(2)6-9(3)26-16-13(15(19)23-17(20)24-16)14(25-26)10-4-5-12-11(7-10)22-18(21)27-12/h4-5,7-9H,6H2,1-3H3,(H2,21,22)(H4,19,20,23,24)/t9-/m0/s1
InChIKeyCVMZRJQIEUQWJM-VIFPVBQESA-N
XLogP2.99
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608587) is 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is CVMZRJQIEUQWJM-VIFPVBQESA-N. The full InChI is InChI=1S/C18H22N8O/c1-8(2)6-9(3)26-16-13(15(19)23-17(20)24-16)14(25-26)10-4-5-12-11(7-10)22-18(21)27-12/h4-5,7-9H,6H2,1-3H3,(H2,21,22)(H4,19,20,23,24)/t9-/m0/s1.
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 366.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).