3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

C51H62Cl3N9O8S2 — CID 161479093

About 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 161479093) has the molecular formula C51H62Cl3N9O8S2 and a molecular weight of 1099.60 g/mol. Its IUPAC name is 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
• PubChem CID: 161479093
• Molecular Formula: C51H62Cl3N9O8S2
• Molecular Weight: 1099.60 g/mol
• Exact Mass: 1097.32
• IUPAC Name: 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.COc1cc(C(C)(C)CC=O)c(C)cc1N.COc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C25H30ClN5O4S.C13H13Cl2N3O2S.C13H19NO2/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-9-7-11(14)12(16-4)8-10(9)13(2,3)5-6-15/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31);3-8H,1-2H3,(H,16,17,18);6-8H,5,14H2,1-4H3
• InChIKey: WECOUCWBAJMKKG-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 246.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.60
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

The IUPAC name of 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (CID 161479093) is 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

What is the SMILES notation for 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

The canonical SMILES for 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.COc1cc(C(C)(C)CC=O)c(C)cc1N.COc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

The InChIKey is WECOUCWBAJMKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S.C13H13Cl2N3O2S.C13H19NO2/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-9-7-11(14)12(16-4)8-10(9)13(2,3)5-6-15/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31);3-8H,1-2H3,(H,16,17,18);6-8H,5,14H2,1-4H3.

What are the key properties of 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 1099.60 g/mol, XLogP of 11.26, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-5-methoxy-2-methylphenyl)-3-methylbutanal;N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 161479093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).