4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate

C46H59BrCl2N12O4 — CID 159012315

About 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate

4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 159012315) has the molecular formula C46H59BrCl2N12O4 and a molecular weight of 994.87 g/mol. Its IUPAC name is 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 159012315
• Molecular Formula: C46H59BrCl2N12O4
• Molecular Weight: 994.87 g/mol
• Exact Mass: 992.33
• IUPAC Name: 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
• SMILES: C.C.COC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.COC(=O)N1CCCC(c2ncnc3c2CN[C@H](C)C3)C1.Clc1cc(Br)c2cc[nH]c2n1
• InChI: InChI=1S/C22H25ClN6O2.C15H22N4O2.C7H4BrClN2.2CH4/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2;1-10-6-13-12(7-16-10)14(18-9-17-13)11-4-3-5-19(8-11)15(20)21-2;8-5-3-6(9)11-7-4(5)1-2-10-7;;/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);9-11,16H,3-8H2,1-2H3;1-3H,(H,10,11);2*1H4/t13-,14?;10-,11?;;;/m11.../s1
• InChIKey: JSQMLXNKNCWILR-CCKMQJSOSA-N
• XLogP: 9.61
• TPSA: 183.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.87
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate (CID 159012315) is 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate is C.C.COC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.COC(=O)N1CCCC(c2ncnc3c2CN[C@H](C)C3)C1.Clc1cc(Br)c2cc[nH]c2n1.

What is the InChIKey of 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is JSQMLXNKNCWILR-CCKMQJSOSA-N. The full InChI is InChI=1S/C22H25ClN6O2.C15H22N4O2.C7H4BrClN2.2CH4/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2;1-10-6-13-12(7-16-10)14(18-9-17-13)11-4-3-5-19(8-11)15(20)21-2;8-5-3-6(9)11-7-4(5)1-2-10-7;;/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);9-11,16H,3-8H2,1-2H3;1-3H,(H,10,11);2*1H4/t13-,14?;10-,11?;;;/m11.../s1.

What are the key properties of 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate?

4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 994.87 g/mol, XLogP of 9.61, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159012315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).