2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol

C24H20FN5O — CID 118025975

IUPAC2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol
SMILESNc1ncnc2c1c(-c1cc3cc(F)cc(O)c3[nH]1)cn2C1CCc2ccccc2C1
InChIInChI=1S/C24H20FN5O/c25-16-7-15-9-19(29-22(15)20(31)10-16)18-11-30(24-21(18)23(26)27-12-28-24)17-6-5-13-3-1-2-4-14(13)8-17/h1-4,7,9-12,17,29,31H,5-6,8H2,(H2,26,27,28)
InChIKeyKGKXLIINHUWKKW-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.74
Rot. Bonds2

About 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol

2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol (PubChem CID 118025975) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol.

Molecular Properties

Compound Name2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol
PubChem CID118025975
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol
SMILESNc1ncnc2c1c(-c1cc3cc(F)cc(O)c3[nH]1)cn2C1CCc2ccccc2C1
InChIInChI=1S/C24H20FN5O/c25-16-7-15-9-19(29-22(15)20(31)10-16)18-11-30(24-21(18)23(26)27-12-28-24)17-6-5-13-3-1-2-4-14(13)8-17/h1-4,7,9-12,17,29,31H,5-6,8H2,(H2,26,27,28)
InChIKeyKGKXLIINHUWKKW-UHFFFAOYSA-N
XLogP4.74
TPSA92.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol?
The IUPAC name of 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol (CID 118025975) is 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol.
What is the SMILES notation for 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol?
The canonical SMILES for 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol is Nc1ncnc2c1c(-c1cc3cc(F)cc(O)c3[nH]1)cn2C1CCc2ccccc2C1.
What is the InChIKey of 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol?
The InChIKey is KGKXLIINHUWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c25-16-7-15-9-19(29-22(15)20(31)10-16)18-11-30(24-21(18)23(26)27-12-28-24)17-6-5-13-3-1-2-4-14(13)8-17/h1-4,7,9-12,17,29,31H,5-6,8H2,(H2,26,27,28).
What are the key properties of 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol?
2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol has a molecular weight of 413.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoro-1H-indol-7-ol is sourced from PubChem (CID 118025975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).