1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C₅₄H₆₅ClN₁₀O₄S₂ — CID 157319534

About 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 157319534) has the molecular formula C₅₄H₆₅ClN₁₀O₄S₂ and a molecular weight of 1017.77 g/mol. Its IUPAC name is 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 157319534
• Molecular Formula: C₅₄H₆₅ClN₁₀O₄S₂
• Molecular Weight: 1017.77 g/mol
• Exact Mass: 1016.43
• IUPAC Name: 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• SMILES: CNC1CN(Cc2ccccc2)CCC1C.Cc1ccc(S(=O)(=O)N2CCc3c(N(C)C4CN(Cc5ccccc5)CCC4C)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1
• InChI: InChI=1S/C27H33N5O2S.C14H22N2.C13H10ClN3O2S/c1-20-9-11-23(12-10-20)35(33,34)32-16-14-24-26(28-19-29-27(24)32)30(3)25-18-31(15-13-21(25)2)17-22-7-5-4-6-8-22;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h4-12,19,21,25H,13-18H2,1-3H3;3-7,12,14-15H,8-11H2,1-2H3;2-8H,1H3
• InChIKey: BDZOQDANZUNKHW-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 149.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.77
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 157319534) is 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is CNC1CN(Cc2ccccc2)CCC1C.Cc1ccc(S(=O)(=O)N2CCc3c(N(C)C4CN(Cc5ccccc5)CCC4C)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.

What is the InChIKey of 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

The InChIKey is BDZOQDANZUNKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S.C14H22N2.C13H10ClN3O2S/c1-20-9-11-23(12-10-20)35(33,34)32-16-14-24-26(28-19-29-27(24)32)30(3)25-18-31(15-13-21(25)2)17-22-7-5-4-6-8-22;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h4-12,19,21,25H,13-18H2,1-3H3;3-7,12,14-15H,8-11H2,1-2H3;2-8H,1H3.

What are the key properties of 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?

1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 1017.77 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 157319534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157319534 — identifiers, structure, computed properties (public domain)

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