2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide

C78H86Cl3F6N15O11S3 — CID 158999981

About 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide

2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 158999981) has the molecular formula C78H86Cl3F6N15O11S3 and a molecular weight of 1726.19 g/mol. Its IUPAC name is 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 158999981
• Molecular Formula: C78H86Cl3F6N15O11S3
• Molecular Weight: 1726.19 g/mol
• Exact Mass: 1723.48
• IUPAC Name: 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide
• SMILES: C=C(C)c1cc(O)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1CCNC(=O)C(F)(F)F.C=C(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1CCN.C=C(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1CCNC(=O)C(F)(F)F
• InChI: InChI=1S/C27H29ClF3N5O4S.C26H27ClF3N5O4S.C25H30ClN5O3S/c1-15(2)18-13-22(40-5)21(12-17(18)10-11-32-25(37)27(29,30)31)35-26-33-14-19(28)24(36-26)34-20-8-6-7-9-23(20)41(38,39)16(3)4;1-14(2)17-12-21(36)20(11-16(17)9-10-31-24(37)26(28,29)30)34-25-32-13-18(27)23(35-25)33-19-7-5-6-8-22(19)40(38,39)15(3)4;1-15(2)18-13-22(34-5)21(12-17(18)10-11-27)30-25-28-14-19(26)24(31-25)29-20-8-6-7-9-23(20)35(32,33)16(3)4/h6-9,12-14,16H,1,10-11H2,2-5H3,(H,32,37)(H2,33,34,35,36);5-8,11-13,15,36H,1,9-10H2,2-4H3,(H,31,37)(H2,32,33,34,35);6-9,12-14,16H,1,10-11,27H2,2-5H3,(H2,28,29,30,31)
• InChIKey: JRFLEZXIHLHFQI-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 374.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.19
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 158999981) is 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide is C=C(C)c1cc(O)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1CCNC(=O)C(F)(F)F.C=C(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1CCN.C=C(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1CCNC(=O)C(F)(F)F.

What is the InChIKey of 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is JRFLEZXIHLHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O4S.C26H27ClF3N5O4S.C25H30ClN5O3S/c1-15(2)18-13-22(40-5)21(12-17(18)10-11-32-25(37)27(29,30)31)35-26-33-14-19(28)24(36-26)34-20-8-6-7-9-23(20)41(38,39)16(3)4;1-14(2)17-12-21(36)20(11-16(17)9-10-31-24(37)26(28,29)30)34-25-32-13-18(27)23(35-25)33-19-7-5-6-8-22(19)40(38,39)15(3)4;1-15(2)18-13-22(34-5)21(12-17(18)10-11-27)30-25-28-14-19(26)24(31-25)29-20-8-6-7-9-23(20)35(32,33)16(3)4/h6-9,12-14,16H,1,10-11H2,2-5H3,(H,32,37)(H2,33,34,35,36);5-8,11-13,15,36H,1,9-10H2,2-4H3,(H,31,37)(H2,32,33,34,35);6-9,12-14,16H,1,10-11,27H2,2-5H3,(H2,28,29,30,31).

What are the key properties of 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide?

2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 1726.19 g/mol, XLogP of 17.16, 31 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(2-aminoethyl)-2-methoxy-4-prop-1-en-2-ylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-hydroxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-prop-1-en-2-ylphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158999981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).