2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C30H21F2N7O2 — CID 71465906

IUPAC2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCc1nc2ccc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C30H21F2N7O2/c1-14(28-23(16-5-3-6-18(31)11-16)27(40)24-19(32)7-4-8-22(24)41-28)39-30-25(29(33)34-13-35-30)26(38-39)17-9-10-20-21(12-17)37-15(2)36-20/h3-14H,1-2H3,(H,36,37)(H2,33,34,35)
InChIKeyXFCWLQCUYXVWSR-UHFFFAOYSA-N
MW549.54 g/mol
LogP5.92
Rot. Bonds4

About 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71465906) has the molecular formula C30H21F2N7O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID71465906
Molecular FormulaC30H21F2N7O2
Molecular Weight549.54 g/mol
Exact Mass549.17
IUPAC Name2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCc1nc2ccc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C30H21F2N7O2/c1-14(28-23(16-5-3-6-18(31)11-16)27(40)24-19(32)7-4-8-22(24)41-28)39-30-25(29(33)34-13-35-30)26(38-39)17-9-10-20-21(12-17)37-15(2)36-20/h3-14H,1-2H3,(H,36,37)(H2,33,34,35)
InChIKeyXFCWLQCUYXVWSR-UHFFFAOYSA-N
XLogP5.92
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71465906) is 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is Cc1nc2ccc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is XFCWLQCUYXVWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N7O2/c1-14(28-23(16-5-3-6-18(31)11-16)27(40)24-19(32)7-4-8-22(24)41-28)39-30-25(29(33)34-13-35-30)26(38-39)17-9-10-20-21(12-17)37-15(2)36-20/h3-14H,1-2H3,(H,36,37)(H2,33,34,35).
What are the key properties of 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 549.54 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71465906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).