[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid

C28H28N6O4S — CID 174610525

About [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid

[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid (PubChem CID 174610525) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
• PubChem CID: 174610525
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
• SMILES: Cc1ccc(NC(=O)c2ccc(CS(=O)O)cc2)cc1Nc1nccc(-c2cncc(N3CCOCC3)c2)n1
• InChI: InChI=1S/C28H28N6O4S/c1-19-2-7-23(31-27(35)21-5-3-20(4-6-21)18-39(36)37)15-26(19)33-28-30-9-8-25(32-28)22-14-24(17-29-16-22)34-10-12-38-13-11-34/h2-9,14-17H,10-13,18H2,1H3,(H,31,35)(H,36,37)(H,30,32,33)
• InChIKey: QITWZDJQHQOLMB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?

The IUPAC name of [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid (CID 174610525) is [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid.

What is the SMILES notation for [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?

The canonical SMILES for [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid is Cc1ccc(NC(=O)c2ccc(CS(=O)O)cc2)cc1Nc1nccc(-c2cncc(N3CCOCC3)c2)n1.

What is the InChIKey of [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?

The InChIKey is QITWZDJQHQOLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-19-2-7-23(31-27(35)21-5-3-20(4-6-21)18-39(36)37)15-26(19)33-28-30-9-8-25(32-28)22-14-24(17-29-16-22)34-10-12-38-13-11-34/h2-9,14-17H,10-13,18H2,1H3,(H,31,35)(H,36,37)(H,30,32,33).

What are the key properties of [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?

[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid has a molecular weight of 544.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174610525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).