5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one

C34H27F2N7O3 — CID 89154421

IUPAC5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one
SMILESCc1[nH]nc2cc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N5CCOCC5)c34)ccc12
InChIInChI=1S/C34H27F2N7O3/c1-18-23-10-9-21(16-25(23)40-39-18)30-29-33(42-11-13-45-14-12-42)37-17-38-34(29)43(41-30)19(2)32-27(20-5-3-6-22(35)15-20)31(44)28-24(36)7-4-8-26(28)46-32/h3-10,15-17,19H,11-14H2,1-2H3,(H,39,40)
InChIKeyOHWWALMJPHTPKA-UHFFFAOYSA-N
MW619.63 g/mol
LogP6.18
Rot. Bonds5

About 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one

5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one (PubChem CID 89154421) has the molecular formula C34H27F2N7O3 and a molecular weight of 619.63 g/mol. Its IUPAC name is 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one.

Molecular Properties

Compound Name5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one
PubChem CID89154421
Molecular FormulaC34H27F2N7O3
Molecular Weight619.63 g/mol
Exact Mass619.21
IUPAC Name5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one
SMILESCc1[nH]nc2cc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N5CCOCC5)c34)ccc12
InChIInChI=1S/C34H27F2N7O3/c1-18-23-10-9-21(16-25(23)40-39-18)30-29-33(42-11-13-45-14-12-42)37-17-38-34(29)43(41-30)19(2)32-27(20-5-3-6-22(35)15-20)31(44)28-24(36)7-4-8-26(28)46-32/h3-10,15-17,19H,11-14H2,1-2H3,(H,39,40)
InChIKeyOHWWALMJPHTPKA-UHFFFAOYSA-N
XLogP6.18
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one?
The IUPAC name of 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one (CID 89154421) is 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one.
What is the SMILES notation for 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one?
The canonical SMILES for 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one is Cc1[nH]nc2cc(-c3nn(C(C)c4oc5cccc(F)c5c(=O)c4-c4cccc(F)c4)c4ncnc(N5CCOCC5)c34)ccc12.
What is the InChIKey of 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one?
The InChIKey is OHWWALMJPHTPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N7O3/c1-18-23-10-9-21(16-25(23)40-39-18)30-29-33(42-11-13-45-14-12-42)37-17-38-34(29)43(41-30)19(2)32-27(20-5-3-6-22(35)15-20)31(44)28-24(36)7-4-8-26(28)46-32/h3-10,15-17,19H,11-14H2,1-2H3,(H,39,40).
What are the key properties of 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one?
5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one has a molecular weight of 619.63 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(3-fluorophenyl)-2-[1-[3-(3-methyl-2H-indazol-6-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]ethyl]chromen-4-one is sourced from PubChem (CID 89154421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).