3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

C24H19BrCl2N6O3 — CID 170173877

About 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (PubChem CID 170173877) has the molecular formula C24H19BrCl2N6O3 and a molecular weight of 590.27 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• PubChem CID: 170173877
• Molecular Formula: C24H19BrCl2N6O3
• Molecular Weight: 590.27 g/mol
• Exact Mass: 588.01
• IUPAC Name: 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• SMILES: CC1c2ncc(Br)cc2CN1c1cc(=O)n2cc(Cl)cc([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)c2n1
• InChI: InChI=1S/C24H19BrCl2N6O3/c1-11(29-17-3-4-18(27)30-22(17)24(35)36)16-6-15(26)10-33-20(34)7-19(31-23(16)33)32-9-13-5-14(25)8-28-21(13)12(32)2/h3-8,10-12,29H,9H2,1-2H3,(H,35,36)/t11-,12?/m1/s1
• InChIKey: JWFYQASYTSOESP-JHJMLUEUSA-N
• XLogP: 5.51
• TPSA: 112.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.27
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The IUPAC name of 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (CID 170173877) is 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The canonical SMILES for 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is CC1c2ncc(Br)cc2CN1c1cc(=O)n2cc(Cl)cc([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)c2n1.

What is the InChIKey of 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The InChIKey is JWFYQASYTSOESP-JHJMLUEUSA-N. The full InChI is InChI=1S/C24H19BrCl2N6O3/c1-11(29-17-3-4-18(27)30-22(17)24(35)36)16-6-15(26)10-33-20(34)7-19(31-23(16)33)32-9-13-5-14(25)8-28-21(13)12(32)2/h3-8,10-12,29H,9H2,1-2H3,(H,35,36)/t11-,12?/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 590.27 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-(3-bromo-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-7-chloro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 170173877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).