4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C58H80BrCl3N18O4S — CID 159923405

About 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 159923405) has the molecular formula C58H80BrCl3N18O4S and a molecular weight of 1311.73 g/mol. Its IUPAC name is 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 159923405
• Molecular Formula: C58H80BrCl3N18O4S
• Molecular Weight: 1311.73 g/mol
• Exact Mass: 1308.46
• IUPAC Name: 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1cn(CC2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Cl)c12.Cc1cn(CC2CCN(S(C)(=O)=O)CC2)c2nc(N)nc(Cl)c12.Cc1cn(CC2CCNCC2)c2nc(N)nc(Cl)c12.Cc1cn(CC2CCNCC2)c2ncnc(Br)c12
• InChI: InChI=1S/C18H25ClN4O2.C14H20ClN5O2S.C13H17BrN4.C13H18ClN5/c1-12-9-23(16-14(12)15(19)20-11-21-16)10-13-5-7-22(8-6-13)17(24)25-18(2,3)4;1-9-7-19(13-11(9)12(15)17-14(16)18-13)8-10-3-5-20(6-4-10)23(2,21)22;1-9-6-18(7-10-2-4-15-5-3-10)13-11(9)12(14)16-8-17-13;1-8-6-19(7-9-2-4-16-5-3-9)12-10(8)11(14)17-13(15)18-12/h9,11,13H,5-8,10H2,1-4H3;7,10H,3-6,8H2,1-2H3,(H2,16,17,18);6,8,10,15H,2-5,7H2,1H3;6,9,16H,2-5,7H2,1H3,(H2,15,17,18)
• InChIKey: NYRYJSYUAQOKDV-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 265.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.73
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 159923405) is 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is Cc1cn(CC2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Cl)c12.Cc1cn(CC2CCN(S(C)(=O)=O)CC2)c2nc(N)nc(Cl)c12.Cc1cn(CC2CCNCC2)c2nc(N)nc(Cl)c12.Cc1cn(CC2CCNCC2)c2ncnc(Br)c12.

What is the InChIKey of 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is NYRYJSYUAQOKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2.C14H20ClN5O2S.C13H17BrN4.C13H18ClN5/c1-12-9-23(16-14(12)15(19)20-11-21-16)10-13-5-7-22(8-6-13)17(24)25-18(2,3)4;1-9-7-19(13-11(9)12(15)17-14(16)18-13)8-10-3-5-20(6-4-10)23(2,21)22;1-9-6-18(7-10-2-4-15-5-3-10)13-11(9)12(14)16-8-17-13;1-8-6-19(7-9-2-4-16-5-3-9)12-10(8)11(14)17-13(15)18-12/h9,11,13H,5-8,10H2,1-4H3;7,10H,3-6,8H2,1-2H3,(H2,16,17,18);6,8,10,15H,2-5,7H2,1H3;6,9,16H,2-5,7H2,1H3,(H2,15,17,18).

What are the key properties of 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?

4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1311.73 g/mol, XLogP of 10.16, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 159923405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).