N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide

C26H32ClN5O4S — CID 134449968

About N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide

N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide (PubChem CID 134449968) has the molecular formula C26H32ClN5O4S and a molecular weight of 546.09 g/mol. Its IUPAC name is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide.

Molecular Properties

• Compound Name: N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide
• PubChem CID: 134449968
• Molecular Formula: C26H32ClN5O4S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide
• SMILES: COc1cc(C(C)(C)CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C26H32ClN5O4S/c1-16(2)37(34,35)23-10-8-7-9-20(23)30-24-19(27)13-29-25(32-24)31-21-11-17(3)18(12-22(21)36-6)26(4,5)14-28-15-33/h7-13,15-16H,14H2,1-6H3,(H,28,33)(H2,29,30,31,32)
• InChIKey: YQXBTLYMIWQFAN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?

The IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide (CID 134449968) is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide.

What is the SMILES notation for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?

The canonical SMILES for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide is COc1cc(C(C)(C)CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?

The InChIKey is YQXBTLYMIWQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4S/c1-16(2)37(34,35)23-10-8-7-9-20(23)30-24-19(27)13-29-25(32-24)31-21-11-17(3)18(12-22(21)36-6)26(4,5)14-28-15-33/h7-13,15-16H,14H2,1-6H3,(H,28,33)(H2,29,30,31,32).

What are the key properties of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide?

N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide has a molecular weight of 546.09 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-methylpropyl]formamide is sourced from PubChem (CID 134449968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).