N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone

C118H143Cl4N27O14S4 — CID 159209801

About N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone

N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone (PubChem CID 159209801) has the molecular formula C118H143Cl4N27O14S4 and a molecular weight of 2433.70 g/mol. Its IUPAC name is N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
• PubChem CID: 159209801
• Molecular Formula: C118H143Cl4N27O14S4
• Molecular Weight: 2433.70 g/mol
• Exact Mass: 2429.89
• IUPAC Name: N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
• SMILES: CN(c1ncnc2[nH]ccc12)C1CCCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCCCNC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
• InChI: InChI=1S/C28H30Cl2N6O3S.C25H33N5O4S.C24H31N5O4S.C21H24Cl2N6O.C20H25N5O2S/c1-19-6-8-24(9-7-19)40(38,39)36-12-10-25-27(32-18-33-28(25)36)34(2)23-5-3-4-11-35(17-23)26(37)16-31-22-14-20(29)13-21(30)15-22;1-18-9-11-20(12-10-18)35(32,33)30-15-13-21-22(26-17-27-23(21)30)28(5)19-8-6-7-14-29(16-19)24(31)34-25(2,3)4;1-17-8-10-19(11-9-17)34(31,32)29-14-12-20-21(25-16-26-22(20)29)27-18-7-5-6-13-28(15-18)23(30)33-24(2,3)4;1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16;1-15-6-8-17(9-7-15)28(26,27)25-12-10-18-19(22-14-23-20(18)25)24(2)16-5-3-4-11-21-13-16/h6-10,12-15,18,23,31H,3-5,11,16-17H2,1-2H3;9-13,15,17,19H,6-8,14,16H2,1-5H3;8-12,14,16,18H,5-7,13,15H2,1-4H3,(H,25,26,27);5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27);6-10,12,14,16,21H,3-5,11,13H2,1-2H3
• InChIKey: KQISFUOVRQNOBQ-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 461.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.70
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

The IUPAC name of N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone (CID 159209801) is N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone.

What is the SMILES notation for N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

The canonical SMILES for N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone is CN(c1ncnc2[nH]ccc12)C1CCCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCCCNC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.

What is the InChIKey of N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

The InChIKey is KQISFUOVRQNOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O3S.C25H33N5O4S.C24H31N5O4S.C21H24Cl2N6O.C20H25N5O2S/c1-19-6-8-24(9-7-19)40(38,39)36-12-10-25-27(32-18-33-28(25)36)34(2)23-5-3-4-11-35(17-23)26(37)16-31-22-14-20(29)13-21(30)15-22;1-18-9-11-20(12-10-18)35(32,33)30-15-13-21-22(26-17-27-23(21)30)28(5)19-8-6-7-14-29(16-19)24(31)34-25(2,3)4;1-17-8-10-19(11-9-17)34(31,32)29-14-12-20-21(25-16-26-22(20)29)27-18-7-5-6-13-28(15-18)23(30)33-24(2,3)4;1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16;1-15-6-8-17(9-7-15)28(26,27)25-12-10-18-19(22-14-23-20(18)25)24(2)16-5-3-4-11-21-13-16/h6-10,12-15,18,23,31H,3-5,11,16-17H2,1-2H3;9-13,15,17,19H,6-8,14,16H2,1-5H3;8-12,14,16,18H,5-7,13,15H2,1-4H3,(H,25,26,27);5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27);6-10,12,14,16,21H,3-5,11,13H2,1-2H3.

What are the key properties of N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone has a molecular weight of 2433.70 g/mol, XLogP of 20.34, 24 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone is sourced from PubChem (CID 159209801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).