N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine

C58H84N14O3S — CID 160744996

About N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine

N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 160744996) has the molecular formula C58H84N14O3S and a molecular weight of 1057.47 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 160744996
• Molecular Formula: C58H84N14O3S
• Molecular Weight: 1057.47 g/mol
• Exact Mass: 1056.66
• IUPAC Name: N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CCCS(=O)(=O)c1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCNCC2)c1
• InChI: InChI=1S/C20H29N5O.C20H29N5.C18H26N4O2S/c1-13-12-21-18(25-20(5,6)7)23-16(13)22-15-10-8-9-14(11-15)17(26)24-19(2,3)4;1-14-13-22-19(25-20(2,3)4)24-18(14)23-17-7-5-6-16(12-17)15-8-10-21-11-9-15;1-6-10-25(23,24)15-9-7-8-14(11-15)20-16-13(2)12-19-17(21-16)22-18(3,4)5/h8-12H,1-7H3,(H,24,26)(H2,21,22,23,25);5-7,12-13,15,21H,8-11H2,1-4H3,(H2,22,23,24,25);7-9,11-12H,6,10H2,1-5H3,(H2,19,20,21,22)
• InChIKey: RWBWKWTUGARGSM-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 224.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1057.47
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine (CID 160744996) is N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine is CCCS(=O)(=O)c1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCNCC2)c1.

What is the InChIKey of N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is RWBWKWTUGARGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.C20H29N5.C18H26N4O2S/c1-13-12-21-18(25-20(5,6)7)23-16(13)22-15-10-8-9-14(11-15)17(26)24-19(2,3)4;1-14-13-22-19(25-20(2,3)4)24-18(14)23-17-7-5-6-16(12-17)15-8-10-21-11-9-15;1-6-10-25(23,24)15-9-7-8-14(11-15)20-16-13(2)12-19-17(21-16)22-18(3,4)5/h8-12H,1-7H3,(H,24,26)(H2,21,22,23,25);5-7,12-13,15,21H,8-11H2,1-4H3,(H2,22,23,24,25);7-9,11-12H,6,10H2,1-5H3,(H2,19,20,21,22).

What are the key properties of N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?

N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1057.47 g/mol, XLogP of 12.40, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160744996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).