6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol

C28H28FN9O — CID 135342482

IUPAC6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O
InChIInChI=1S/C28H28FN9O/c1-14-18(11-33-26-25(14)35-28(2,3)27(26)39)17-8-15-9-20(32-12-19(15)24(30)23(17)29)34-21-10-16-4-6-37-7-5-31-22(37)13-38(16)36-21/h5,7-12,27,35,39H,4,6,13,30H2,1-3H3,(H,32,34,36)
InChIKeyJEOKUDWWZVFZLM-UHFFFAOYSA-N
MW525.59 g/mol
LogP4.31
Rot. Bonds3

About 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol

6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol (PubChem CID 135342482) has the molecular formula C28H28FN9O and a molecular weight of 525.59 g/mol. Its IUPAC name is 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol.

Molecular Properties

Compound Name6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol
PubChem CID135342482
Molecular FormulaC28H28FN9O
Molecular Weight525.59 g/mol
Exact Mass525.24
IUPAC Name6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O
InChIInChI=1S/C28H28FN9O/c1-14-18(11-33-26-25(14)35-28(2,3)27(26)39)17-8-15-9-20(32-12-19(15)24(30)23(17)29)34-21-10-16-4-6-37-7-5-31-22(37)13-38(16)36-21/h5,7-12,27,35,39H,4,6,13,30H2,1-3H3,(H,32,34,36)
InChIKeyJEOKUDWWZVFZLM-UHFFFAOYSA-N
XLogP4.31
TPSA131.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol?
The IUPAC name of 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol (CID 135342482) is 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol.
What is the SMILES notation for 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol?
The canonical SMILES for 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O.
What is the InChIKey of 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol?
The InChIKey is JEOKUDWWZVFZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O/c1-14-18(11-33-26-25(14)35-28(2,3)27(26)39)17-8-15-9-20(32-12-19(15)24(30)23(17)29)34-21-10-16-4-6-37-7-5-31-22(37)13-38(16)36-21/h5,7-12,27,35,39H,4,6,13,30H2,1-3H3,(H,32,34,36).
What are the key properties of 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol?
6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol has a molecular weight of 525.59 g/mol, XLogP of 4.31, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-3-ol is sourced from PubChem (CID 135342482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).