2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C27H33ClN6O3S — CID 143694652

About 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 143694652) has the molecular formula C27H33ClN6O3S and a molecular weight of 557.12 g/mol. Its IUPAC name is 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 143694652
• Molecular Formula: C27H33ClN6O3S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: [H]/N=C(\C=C(\C)N)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C
• InChI: InChI=1S/C27H33ClN6O3S/c1-15(2)37-24-11-17(5)19(21(30)12-18(6)29)13-23(24)33-27-31-14-20(28)26(34-27)32-22-9-7-8-10-25(22)38(35,36)16(3)4/h7-16,30H,29H2,1-6H3,(H2,31,32,33,34)/b18-12-,30-21+
• InChIKey: BBBXEDKOQVYRMR-IRXFKGGNSA-N
• XLogP: 6.13
• TPSA: 143.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 143694652) is 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is [H]/N=C(\C=C(\C)N)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C.

What is the InChIKey of 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is BBBXEDKOQVYRMR-IRXFKGGNSA-N. The full InChI is InChI=1S/C27H33ClN6O3S/c1-15(2)37-24-11-17(5)19(21(30)12-18(6)29)13-23(24)33-27-31-14-20(28)26(34-27)32-22-9-7-8-10-25(22)38(35,36)16(3)4/h7-16,30H,29H2,1-6H3,(H2,31,32,33,34)/b18-12-,30-21+.

What are the key properties of 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 557.12 g/mol, XLogP of 6.13, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143694652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).