3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide

C28H36FN7OS — CID 143736262

About 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide

3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide (PubChem CID 143736262) has the molecular formula C28H36FN7OS and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide
• PubChem CID: 143736262
• Molecular Formula: C28H36FN7OS
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.27
• IUPAC Name: 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide
• SMILES: Cc1cc(Nc2ccnc(Nc3ccc(SN4CCC(N(C)CCC(=O)N(C)C)CC4)cc3)n2)ccc1F
• InChI: InChI=1S/C28H36FN7OS/c1-20-19-22(7-10-25(20)29)31-26-11-15-30-28(33-26)32-21-5-8-24(9-6-21)38-36-17-12-23(13-18-36)35(4)16-14-27(37)34(2)3/h5-11,15,19,23H,12-14,16-18H2,1-4H3,(H2,30,31,32,33)
• InChIKey: QPYYGTSNKGJBAU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide (CID 143736262) is 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide is Cc1cc(Nc2ccnc(Nc3ccc(SN4CCC(N(C)CCC(=O)N(C)C)CC4)cc3)n2)ccc1F.

What is the InChIKey of 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide?

The InChIKey is QPYYGTSNKGJBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7OS/c1-20-19-22(7-10-25(20)29)31-26-11-15-30-28(33-26)32-21-5-8-24(9-6-21)38-36-17-12-23(13-18-36)35(4)16-14-27(37)34(2)3/h5-11,15,19,23H,12-14,16-18H2,1-4H3,(H2,30,31,32,33).

What are the key properties of 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide?

3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide has a molecular weight of 537.71 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 143736262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).