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

IUPAC3-(2-amino-4-fluoro-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)nc3c2F)c2c(N)nc(N)nc21
InChIInChI=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
InChIKeyPZLDVTRVPWMLFG-QMMMGPOBSA-N
MW384.42 g/mol
LogP3.13
Rot. Bonds4

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 Name3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608572
Molecular FormulaC18H21FN8O
Molecular Weight384.42 g/mol
Exact Mass384.18
IUPAC Name3-(2-amino-4-fluoro-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)nc3c2F)c2c(N)nc(N)nc21
InChIInChI=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
InChIKeyPZLDVTRVPWMLFG-QMMMGPOBSA-N
XLogP3.13
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).