2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide

C48H55Cl2F3N10O7S2 — CID 158480992

About 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide

2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 158480992) has the molecular formula C48H55Cl2F3N10O7S2 and a molecular weight of 1076.06 g/mol. Its IUPAC name is 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 158480992
• Molecular Formula: C48H55Cl2F3N10O7S2
• Molecular Weight: 1076.06 g/mol
• Exact Mass: 1074.30
• IUPAC Name: 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(CCCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1ccc(CCCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C25H27ClF3N5O4S.C23H28ClN5O3S/c1-15(2)39(36,37)21-9-5-4-8-18(21)32-22-17(26)14-31-24(34-22)33-19-13-16(10-11-20(19)38-3)7-6-12-30-23(35)25(27,28)29;1-15(2)33(30,31)21-9-5-4-8-18(21)27-22-17(24)14-26-23(29-22)28-19-13-16(7-6-12-25)10-11-20(19)32-3/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,30,35)(H2,31,32,33,34);4-5,8-11,13-15H,6-7,12,25H2,1-3H3,(H2,26,27,28,29)
• InChIKey: HHNDJIOLIKPFRH-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 241.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1076.06
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide (CID 158480992) is 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(CCCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1ccc(CCCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is HHNDJIOLIKPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4S.C23H28ClN5O3S/c1-15(2)39(36,37)21-9-5-4-8-18(21)32-22-17(26)14-31-24(34-22)33-19-13-16(10-11-20(19)38-3)7-6-12-30-23(35)25(27,28)29;1-15(2)33(30,31)21-9-5-4-8-18(21)27-22-17(24)14-26-23(29-22)28-19-13-16(7-6-12-25)10-11-20(19)32-3/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,30,35)(H2,31,32,33,34);4-5,8-11,13-15H,6-7,12,25H2,1-3H3,(H2,26,27,28,29).

What are the key properties of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?

2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 1076.06 g/mol, XLogP of 10.12, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158480992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).