3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C20H20FN5O — CID 134190044

IUPAC3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESFc1cnc2n[nH]c(Nc3ccc4c(CC5CCCCC5)noc4c3)c2c1
InChIInChI=1S/C20H20FN5O/c21-13-9-16-19(22-11-13)24-25-20(16)23-14-6-7-15-17(26-27-18(15)10-14)8-12-4-2-1-3-5-12/h6-7,9-12H,1-5,8H2,(H2,22,23,24,25)
InChIKeyWGSCFCNWOWFMRR-UHFFFAOYSA-N
MW365.41 g/mol
LogP5.10
Rot. Bonds4

About 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190044) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190044
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESFc1cnc2n[nH]c(Nc3ccc4c(CC5CCCCC5)noc4c3)c2c1
InChIInChI=1S/C20H20FN5O/c21-13-9-16-19(22-11-13)24-25-20(16)23-14-6-7-15-17(26-27-18(15)10-14)8-12-4-2-1-3-5-12/h6-7,9-12H,1-5,8H2,(H2,22,23,24,25)
InChIKeyWGSCFCNWOWFMRR-UHFFFAOYSA-N
XLogP5.10
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190044) is 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is Fc1cnc2n[nH]c(Nc3ccc4c(CC5CCCCC5)noc4c3)c2c1.
What is the InChIKey of 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is WGSCFCNWOWFMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-13-9-16-19(22-11-13)24-25-20(16)23-14-6-7-15-17(26-27-18(15)10-14)8-12-4-2-1-3-5-12/h6-7,9-12H,1-5,8H2,(H2,22,23,24,25).
What are the key properties of 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 365.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).