2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C101H130N20O11S3 — CID 161405253

About 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 161405253) has the molecular formula C101H130N20O11S3 and a molecular weight of 1896.48 g/mol. Its IUPAC name is 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 161405253
• Molecular Formula: C101H130N20O11S3
• Molecular Weight: 1896.48 g/mol
• Exact Mass: 1894.94
• IUPAC Name: 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1ccc(N2CCN(C)CC2)nc1.Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1ccc(OCCCN(C)C)nc1.Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cnn(CCN2CCOCC2)c1
• InChI: InChI=1S/C34H43N7O3S.C34H44N6O4S.C33H43N7O4S/c1-22(2)44-30-18-24(5)27(26-12-13-32(35-21-26)41-16-14-40(7)15-17-41)19-29(30)38-34-36-20-25(6)33(39-34)37-28-10-8-9-11-31(28)45(42,43)23(3)4;1-22(2)44-30-18-24(5)27(26-14-15-32(35-21-26)43-17-11-16-40(7)8)19-29(30)38-34-36-20-25(6)33(39-34)37-28-12-9-10-13-31(28)45(41,42)23(3)4;1-22(2)44-30-17-24(5)27(26-20-35-40(21-26)12-11-39-13-15-43-16-14-39)18-29(30)37-33-34-19-25(6)32(38-33)36-28-9-7-8-10-31(28)45(41,42)23(3)4/h8-13,18-23H,14-17H2,1-7H3,(H2,36,37,38,39);9-10,12-15,18-23H,11,16-17H2,1-8H3,(H2,36,37,38,39);7-10,17-23H,11-16H2,1-6H3,(H2,34,36,37,38)
• InChIKey: VUTGPPPQVBEUBO-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 354.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.48
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 161405253) is 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1ccc(N2CCN(C)CC2)nc1.Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1ccc(OCCCN(C)C)nc1.Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cnn(CCN2CCOCC2)c1.

What is the InChIKey of 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is VUTGPPPQVBEUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3S.C34H44N6O4S.C33H43N7O4S/c1-22(2)44-30-18-24(5)27(26-12-13-32(35-21-26)41-16-14-40(7)15-17-41)19-29(30)38-34-36-20-25(6)33(39-34)37-28-10-8-9-11-31(28)45(42,43)23(3)4;1-22(2)44-30-18-24(5)27(26-14-15-32(35-21-26)43-17-11-16-40(7)8)19-29(30)38-34-36-20-25(6)33(39-34)37-28-12-9-10-13-31(28)45(41,42)23(3)4;1-22(2)44-30-17-24(5)27(26-20-35-40(21-26)12-11-39-13-15-43-16-14-39)18-29(30)37-33-34-19-25(6)32(38-33)36-28-9-7-8-10-31(28)45(41,42)23(3)4/h8-13,18-23H,14-17H2,1-7H3,(H2,36,37,38,39);9-10,12-15,18-23H,11,16-17H2,1-8H3,(H2,36,37,38,39);7-10,17-23H,11-16H2,1-6H3,(H2,34,36,37,38).

What are the key properties of 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1896.48 g/mol, XLogP of 19.05, 36 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161405253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).