2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide

C24H30BrFN4O2 — CID 67137690

IUPAC2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1
InChIInChI=1S/C24H29FN4O2.BrH/c1-24(2,25)17-10-16(11-19(28(3)4)22(17)31-5)20(30)13-29-12-15-8-9-18(14-6-7-14)27-21(15)23(29)26;/h8-11,14,26H,6-7,12-13H2,1-5H3;1H/b26-23-;
InChIKeyMHTQYRSLZASZQT-NYIQPMNJSA-N
MW505.43 g/mol
LogP4.84
Rot. Bonds7

About 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide

2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide (PubChem CID 67137690) has the molecular formula C24H30BrFN4O2 and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide
PubChem CID67137690
Molecular FormulaC24H30BrFN4O2
Molecular Weight505.43 g/mol
Exact Mass504.15
IUPAC Name2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1
InChIInChI=1S/C24H29FN4O2.BrH/c1-24(2,25)17-10-16(11-19(28(3)4)22(17)31-5)20(30)13-29-12-15-8-9-18(14-6-7-14)27-21(15)23(29)26;/h8-11,14,26H,6-7,12-13H2,1-5H3;1H/b26-23-;
InChIKeyMHTQYRSLZASZQT-NYIQPMNJSA-N
XLogP4.84
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide?
The IUPAC name of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide (CID 67137690) is 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide.
What is the SMILES notation for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide?
The canonical SMILES for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1.
What is the InChIKey of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide?
The InChIKey is MHTQYRSLZASZQT-NYIQPMNJSA-N. The full InChI is InChI=1S/C24H29FN4O2.BrH/c1-24(2,25)17-10-16(11-19(28(3)4)22(17)31-5)20(30)13-29-12-15-8-9-18(14-6-7-14)27-21(15)23(29)26;/h8-11,14,26H,6-7,12-13H2,1-5H3;1H/b26-23-;.
What are the key properties of 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide?
2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide has a molecular weight of 505.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide is sourced from PubChem (CID 67137690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).