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

C19H17F2N7O — CID 134190120

IUPAC3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1
InChIInChI=1S/C19H17F2N7O/c1-10(24-12-8-19(20,21)9-12)6-14-13-3-2-11(7-15(13)29-28-14)25-18-16-17(26-27-18)23-5-4-22-16/h2-5,7,12,24H,1,6,8-9H2,(H2,23,25,26,27)
InChIKeyNCRYWJSQWZRNPP-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.68
Rot. Bonds6

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

3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190120) has the molecular formula C19H17F2N7O and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190120
Molecular FormulaC19H17F2N7O
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1
InChIInChI=1S/C19H17F2N7O/c1-10(24-12-8-19(20,21)9-12)6-14-13-3-2-11(7-15(13)29-28-14)25-18-16-17(26-27-18)23-5-4-22-16/h2-5,7,12,24H,1,6,8-9H2,(H2,23,25,26,27)
InChIKeyNCRYWJSQWZRNPP-UHFFFAOYSA-N
XLogP3.68
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]pyrazin-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190120) is 3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-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]pyrazin-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine is C=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)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]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is NCRYWJSQWZRNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O/c1-10(24-12-8-19(20,21)9-12)6-14-13-3-2-11(7-15(13)29-28-14)25-18-16-17(26-27-18)23-5-4-22-16/h2-5,7,12,24H,1,6,8-9H2,(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]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 397.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).