6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate — IUPAC name, SMILES, InChIKey & properties

Name: 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (PubChem CID 158099229) has the molecular formula C67H73BBrN13O7 and a molecular weight of 1263.12 g/mol. Its IUPAC name is 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name	6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
PubChem CID	158099229
Molecular Formula	C67H73BBrN13O7
Molecular Weight	1263.12 g/mol
Exact Mass	1261.50
IUPAC Name	6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILES	CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCc2cc(C(C)C)ccc2C1=O.CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccn(C)n4)c4nccn4c3)c1CO)C2=O.Cn1ccc(Nc2cc(Br)cn3ccnc23)n1
InChI	InChI=1S/C29H29N7O2.C27H34BNO5.C11H10BrN5/c1-33(2)21-7-8-23-19(15-21)9-13-36(29(23)38)26-6-4-5-22(24(26)18-37)20-16-25(28-30-11-14-35(28)17-20)31-27-10-12-34(3)32-27;1-17(2)19-11-12-21-20(15-19)13-14-29(25(21)31)24-10-8-9-23(22(24)16-32-18(3)30)28-33-26(4,5)27(6,7)34-28;1-16-4-2-10(15-16)14-9-6-8(12)7-17-5-3-13-11(9)17/h4-8,10-12,14-17,37H,9,13,18H2,1-3H3,(H,31,32);8-12,15,17H,13-14,16H2,1-7H3;2-7H,1H3,(H,14,15)
InChIKey	FPBBWILNSZFNRM-UHFFFAOYSA-N
XLogP	11.19
TPSA	203.15 Å²
H-Bond Donors	3
H-Bond Acceptors	18
Rotatable Bonds	13
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.12
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The IUPAC name of 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (CID 158099229) is 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

What is the SMILES notation for 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The canonical SMILES for 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCc2cc(C(C)C)ccc2C1=O.CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccn(C)n4)c4nccn4c3)c1CO)C2=O.Cn1ccc(Nc2cc(Br)cn3ccnc23)n1.

What is the InChIKey of 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The InChIKey is FPBBWILNSZFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2.C27H34BNO5.C11H10BrN5/c1-33(2)21-7-8-23-19(15-21)9-13-36(29(23)38)26-6-4-5-22(24(26)18-37)20-16-25(28-30-11-14-35(28)17-20)31-27-10-12-34(3)32-27;1-17(2)19-11-12-21-20(15-19)13-14-29(25(21)31)24-10-8-9-23(22(24)16-32-18(3)30)28-33-26(4,5)27(6,7)34-28;1-16-4-2-10(15-16)14-9-6-8(12)7-17-5-3-13-11(9)17/h4-8,10-12,14-17,37H,9,13,18H2,1-3H3,(H,31,32);8-12,15,17H,13-14,16H2,1-7H3;2-7H,1H3,(H,14,15).

What are the key properties of 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

Where does this data come from?

All data for 6-bromo-N-(1-methylpyrazol-3-yl)imidazo[1,2-a]pyridin-8-amine;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(1-oxo-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 158099229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).