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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C60H53F4N19O3 — CID 162010866

IUPAC3-[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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)NC1CC(F)(F)C1.C=C1C=CC(C(C)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)=CN1
InChIInChI=1S/C21H18N6O.C20H18F2N6O.C19H17F2N7O/c1-12-5-6-14(11-23-12)13(2)19-16-8-7-15(10-18(16)28-27-19)24-21-20-17(25-26-21)4-3-9-22-20;1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-18-15(26-27-19)3-2-6-23-18;1-10(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/h3-11,13,23H,1H2,2H3,(H2,24,25,26);2-6,8,13,24H,1,7,9-10H2,(H2,25,26,27);2-5,7,12,24H,1,6,8-9H2,(H2,23,25,26,27)
InChIKeyYTLKOWOZQQPELY-UHFFFAOYSA-N
MW1164.21 g/mol
LogP12.47
Rot. Bonds16

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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-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;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 162010866) has the molecular formula C60H53F4N19O3 and a molecular weight of 1164.21 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;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID162010866
Molecular FormulaC60H53F4N19O3
Molecular Weight1164.21 g/mol
Exact Mass1163.45
IUPAC Name3-[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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESC=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)NC1CC(F)(F)C1.C=C1C=CC(C(C)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)=CN1
InChIInChI=1S/C21H18N6O.C20H18F2N6O.C19H17F2N7O/c1-12-5-6-14(11-23-12)13(2)19-16-8-7-15(10-18(16)28-27-19)24-21-20-17(25-26-21)4-3-9-22-20;1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-18-15(26-27-19)3-2-6-23-18;1-10(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/h3-11,13,23H,1H2,2H3,(H2,24,25,26);2-6,8,13,24H,1,7,9-10H2,(H2,25,26,27);2-5,7,12,24H,1,6,8-9H2,(H2,23,25,26,27)
InChIKeyYTLKOWOZQQPELY-UHFFFAOYSA-N
XLogP12.47
TPSA287.87 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001164.21
LogP ≤ 512.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine with MolForge

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Related Compounds

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-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190027
3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190209
3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190211
3-pentan-2-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190218
3-cyclopentyl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190171
3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190004
3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190005
3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190008
3-(3-fluorobutan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190042
3-(cyclohexylmethyl)-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190044

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;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 162010866) is 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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-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]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is C=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)NC1CC(F)(F)C1.C=C1C=CC(C(C)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)=CN1.
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;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is YTLKOWOZQQPELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O.C20H18F2N6O.C19H17F2N7O/c1-12-5-6-14(11-23-12)13(2)19-16-8-7-15(10-18(16)28-27-19)24-21-20-17(25-26-21)4-3-9-22-20;1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-18-15(26-27-19)3-2-6-23-18;1-10(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/h3-11,13,23H,1H2,2H3,(H2,24,25,26);2-6,8,13,24H,1,7,9-10H2,(H2,25,26,27);2-5,7,12,24H,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-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-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;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 1164.21 g/mol, XLogP of 12.47, 16 rotatable bonds, 9 hydrogen bond donors, and 19 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;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 162010866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).