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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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

C101H128N20O11S3 — CID 158884977

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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 (PubChem CID 158884977) has the molecular formula C101H128N20O11S3 and a molecular weight of 1894.46 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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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.

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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
• PubChem CID: 158884977
• Molecular Formula: C101H128N20O11S3
• Molecular Weight: 1894.46 g/mol
• Exact Mass: 1892.92
• 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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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
• 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.Cc1cc2c(cc1-c1cnn(CCN3CCOCC3)c1)N(c1ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC(C)O2
• InChI: InChI=1S/C34H43N7O3S.C34H44N6O4S.C33H41N7O4S/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)45(41,42)31-9-7-6-8-28(31)36-32-24(4)18-34-33(37-32)40-20-25(5)44-30-16-23(3)27(17-29(30)40)26-19-35-39(21-26)11-10-38-12-14-43-15-13-38/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);6-9,16-19,21-22,25H,10-15,20H2,1-5H3,(H,34,36,37)
• InChIKey: JDMZZIAGRUFXLF-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 345.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.46
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	5
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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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?

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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 (CID 158884977) 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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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.

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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?

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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 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.Cc1cc2c(cc1-c1cnn(CCN3CCOCC3)c1)N(c1ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC(C)O2.

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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?

The InChIKey is JDMZZIAGRUFXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3S.C34H44N6O4S.C33H41N7O4S/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)45(41,42)31-9-7-6-8-28(31)36-32-24(4)18-34-33(37-32)40-20-25(5)44-30-16-23(3)27(17-29(30)40)26-19-35-39(21-26)11-10-38-12-14-43-15-13-38/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);6-9,16-19,21-22,25H,10-15,20H2,1-5H3,(H,34,36,37).

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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?

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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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 has a molecular weight of 1894.46 g/mol, XLogP of 18.44, 33 rotatable bonds, 5 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;2-[2,7-dimethyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;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 is sourced from PubChem (CID 158884977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).