2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C54H69N11O5S2 — CID 160577939

About 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160577939) has the molecular formula C54H69N11O5S2 and a molecular weight of 1016.35 g/mol. Its IUPAC name is 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 160577939
• Molecular Formula: C54H69N11O5S2
• Molecular Weight: 1016.35 g/mol
• Exact Mass: 1015.49
• IUPAC Name: 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)CNc5ccccc5CN(CC(C)C)CC(C)C)C4)ncnc32)cc1
• InChI: InChI=1S/C35H47N7O3S.C19H22N4O2S/c1-25(2)20-40(21-26(3)4)22-28-9-6-7-11-32(28)36-19-33(43)41-17-8-10-29(23-41)39-34-31-16-18-42(35(31)38-24-37-34)46(44,45)30-14-12-27(5)13-15-30;1-14-7-9-16(10-8-14)26(24,25)23-12-11-17-18(20-13-21-19(17)23)22-15-5-3-2-4-6-15/h6-7,9,11-16,18,24-26,29,36H,8,10,17,19-23H2,1-5H3,(H,37,38,39);7-13,15H,2-6H2,1H3,(H,20,21,22)/t29-;/m1./s1
• InChIKey: RBJYGESDDQVCAA-XXIQNXCHSA-N
• XLogP: 9.33
• TPSA: 189.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.35
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 160577939) is 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)CNc5ccccc5CN(CC(C)C)CC(C)C)C4)ncnc32)cc1.

What is the InChIKey of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is RBJYGESDDQVCAA-XXIQNXCHSA-N. The full InChI is InChI=1S/C35H47N7O3S.C19H22N4O2S/c1-25(2)20-40(21-26(3)4)22-28-9-6-7-11-32(28)36-19-33(43)41-17-8-10-29(23-41)39-34-31-16-18-42(35(31)38-24-37-34)46(44,45)30-14-12-27(5)13-15-30;1-14-7-9-16(10-8-14)26(24,25)23-12-11-17-18(20-13-21-19(17)23)22-15-5-3-2-4-6-15/h6-7,9,11-16,18,24-26,29,36H,8,10,17,19-23H2,1-5H3,(H,37,38,39);7-13,15H,2-6H2,1H3,(H,20,21,22)/t29-;/m1./s1.

What are the key properties of 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?

2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1016.35 g/mol, XLogP of 9.33, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160577939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).