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

C₁₈H₂₁FN₈O — CID 142608572

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

3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608572) has the molecular formula C₁₈H₂₁FN₈O and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 142608572
• Molecular Formula: C₁₈H₂₁FN₈O
• Molecular Weight: 384.42 g/mol
• Exact Mass: 384.18
• IUPAC Name: 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
• InChI: InChI=1S/C18H21FN8O/c1-7(2)6-8(3)27-16-11(15(20)24-17(21)25-16)13(26-27)9-4-5-10-14(12(9)19)23-18(22)28-10/h4-5,7-8H,6H2,1-3H3,(H2,22,23)(H4,20,21,24,25)/t8-/m0/s1
• InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
• XLogP: 3.13
• TPSA: 147.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.42
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-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-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608572) is 3-(2-amino-4-fluoro-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-4-fluoro-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-4-fluoro-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)nc3c2F)c2c(N)nc(N)nc21.

What is the InChIKey of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is PZLDVTRVPWMLFG-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H21FN8O/c1-7(2)6-8(3)27-16-11(15(20)24-17(21)25-16)13(26-27)9-4-5-10-14(12(9)19)23-18(22)28-10/h4-5,7-8H,6H2,1-3H3,(H2,22,23)(H4,20,21,24,25)/t8-/m0/s1.

What are the key properties of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?

3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 384.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142608572 — identifiers, structure, computed properties (public domain)

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