3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine

C19H20FN7O — CID 134190062

IUPAC3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC1(F)CCN(Cc2noc3cc(Nc4[nH]nc5nccnc45)ccc23)CC1
InChIInChI=1S/C19H20FN7O/c1-19(20)4-8-27(9-5-19)11-14-13-3-2-12(10-15(13)28-26-14)23-18-16-17(24-25-18)22-7-6-21-16/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,22,23,24,25)
InChIKeyNLIINQVAVMGKMQ-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.56
Rot. Bonds4

About 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine

3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190062) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190062
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC1(F)CCN(Cc2noc3cc(Nc4[nH]nc5nccnc45)ccc23)CC1
InChIInChI=1S/C19H20FN7O/c1-19(20)4-8-27(9-5-19)11-14-13-3-2-12(10-15(13)28-26-14)23-18-16-17(24-25-18)22-7-6-21-16/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,22,23,24,25)
InChIKeyNLIINQVAVMGKMQ-UHFFFAOYSA-N
XLogP3.56
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(3-methyl-1,2-oxazol-5-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
CID 62706470
3-cyclopentyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189963
3-ethyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189964
3-(2-methylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189970
3-cyclopentyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134189978
3-cyclobutyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134189979
3-cyclobutyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189980
3-(2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189992
3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190027
3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190146
3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-5-amine
CID 134190172
3-methyl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-5-amine
CID 134190173

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190062) is 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is CC1(F)CCN(Cc2noc3cc(Nc4[nH]nc5nccnc45)ccc23)CC1.
What is the InChIKey of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is NLIINQVAVMGKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-19(20)4-8-27(9-5-19)11-14-13-3-2-12(10-15(13)28-26-14)23-18-16-17(24-25-18)22-7-6-21-16/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 381.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).