3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C20H18F2N6O — CID 134190074

IUPAC3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)NC1CC(F)(F)C1
InChIInChI=1S/C20H18F2N6O/c1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-15-3-2-6-23-18(15)26-27-19/h2-6,8,13,24H,1,7,9-10H2,(H2,23,25,26,27)
InChIKeyDUWPSBFVTCXYEV-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.29
Rot. Bonds6

About 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190074) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190074
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)NC1CC(F)(F)C1
InChIInChI=1S/C20H18F2N6O/c1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-15-3-2-6-23-18(15)26-27-19/h2-6,8,13,24H,1,7,9-10H2,(H2,23,25,26,27)
InChIKeyDUWPSBFVTCXYEV-UHFFFAOYSA-N
XLogP4.29
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190074) is 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is C=C(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)NC1CC(F)(F)C1.
What is the InChIKey of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is DUWPSBFVTCXYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-15-3-2-6-23-18(15)26-27-19/h2-6,8,13,24H,1,7,9-10H2,(H2,23,25,26,27).
What are the key properties of 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 396.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).