9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine

C26H30FN7O2 — CID 145375063

IUPAC9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(OCC(C)(C)F)C(OC)N4)ncnc21
InChIInChI=1S/C26H30FN7O2/c1-7-34-22(17-11-28-15(2)29-12-17)33-21-20(30-14-31-23(21)34)16-8-9-19-18(10-16)26(5,24(32-19)35-6)36-13-25(3,4)27/h8-12,14,24,32H,7,13H2,1-6H3
InChIKeyBLGHDDQFWUHXLN-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.66
Rot. Bonds7

About 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine

9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 145375063) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine
PubChem CID145375063
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(OCC(C)(C)F)C(OC)N4)ncnc21
InChIInChI=1S/C26H30FN7O2/c1-7-34-22(17-11-28-15(2)29-12-17)33-21-20(30-14-31-23(21)34)16-8-9-19-18(10-16)26(5,24(32-19)35-6)36-13-25(3,4)27/h8-12,14,24,32H,7,13H2,1-6H3
InChIKeyBLGHDDQFWUHXLN-UHFFFAOYSA-N
XLogP4.66
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine (CID 145375063) is 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(OCC(C)(C)F)C(OC)N4)ncnc21.
What is the InChIKey of 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is BLGHDDQFWUHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-7-34-22(17-11-28-15(2)29-12-17)33-21-20(30-14-31-23(21)34)16-8-9-19-18(10-16)26(5,24(32-19)35-6)36-13-25(3,4)27/h8-12,14,24,32H,7,13H2,1-6H3.
What are the key properties of 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine?
9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 491.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[3-(2-fluoro-2-methylpropoxy)-2-methoxy-3-methyl-1,2-dihydroindol-5-yl]-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 145375063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).