[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C24H26F3N7O2S — CID 89349770

About [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 89349770) has the molecular formula C24H26F3N7O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 89349770
• Molecular Formula: C24H26F3N7O2S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.18
• IUPAC Name: [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
• SMILES: CSN(C)c1ncccc1CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N7O2S/c1-33(37-2)21-17(4-3-9-28-21)14-29-20-19(24(25,26)27)15-30-23(32-20)31-18-7-5-16(6-8-18)22(35)34-10-12-36-13-11-34/h3-9,15H,10-14H2,1-2H3,(H2,29,30,31,32)
• InChIKey: CVEPHHOZLIGOQF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 89349770) is [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CSN(C)c1ncccc1CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

The InChIKey is CVEPHHOZLIGOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2S/c1-33(37-2)21-17(4-3-9-28-21)14-29-20-19(24(25,26)27)15-30-23(32-20)31-18-7-5-16(6-8-18)22(35)34-10-12-36-13-11-34/h3-9,15H,10-14H2,1-2H3,(H2,29,30,31,32).

What are the key properties of [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?

[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 533.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89349770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).