1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine

C29H35F2N7O — CID 169209146

IUPAC1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine
SMILESC=C.CCN(O)C(C)Nc1ccc(C)c(C#Cc2nn(CC)c3ncnc(NC)c23)c1.Fc1ccccc1F
InChIInChI=1S/C21H27N7O.C6H4F2.C2H4/c1-6-27-21-19(20(22-5)23-13-24-21)18(26-27)11-9-16-12-17(10-8-14(16)3)25-15(4)28(29)7-2;7-5-3-1-2-4-6(5)8;1-2/h8,10,12-13,15,25,29H,6-7H2,1-5H3,(H,22,23,24);1-4H;1-2H2
InChIKeyLVLJWFYOOYUHFA-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.83
Rot. Bonds6

About 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine

1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine (PubChem CID 169209146) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine.

Molecular Properties

Compound Name1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine
PubChem CID169209146
Molecular FormulaC29H35F2N7O
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine
SMILESC=C.CCN(O)C(C)Nc1ccc(C)c(C#Cc2nn(CC)c3ncnc(NC)c23)c1.Fc1ccccc1F
InChIInChI=1S/C21H27N7O.C6H4F2.C2H4/c1-6-27-21-19(20(22-5)23-13-24-21)18(26-27)11-9-16-12-17(10-8-14(16)3)25-15(4)28(29)7-2;7-5-3-1-2-4-6(5)8;1-2/h8,10,12-13,15,25,29H,6-7H2,1-5H3,(H,22,23,24);1-4H;1-2H2
InChIKeyLVLJWFYOOYUHFA-UHFFFAOYSA-N
XLogP5.83
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine?
The IUPAC name of 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine (CID 169209146) is 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine.
What is the SMILES notation for 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine?
The canonical SMILES for 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine is C=C.CCN(O)C(C)Nc1ccc(C)c(C#Cc2nn(CC)c3ncnc(NC)c23)c1.Fc1ccccc1F.
What is the InChIKey of 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine?
The InChIKey is LVLJWFYOOYUHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.C6H4F2.C2H4/c1-6-27-21-19(20(22-5)23-13-24-21)18(26-27)11-9-16-12-17(10-8-14(16)3)25-15(4)28(29)7-2;7-5-3-1-2-4-6(5)8;1-2/h8,10,12-13,15,25,29H,6-7H2,1-5H3,(H,22,23,24);1-4H;1-2H2.
What are the key properties of 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine?
1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine has a molecular weight of 535.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine is sourced from PubChem (CID 169209146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).