1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide

C28H32N6O2S2 — CID 176963665

About 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide

1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide (PubChem CID 176963665) has the molecular formula C28H32N6O2S2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide
• PubChem CID: 176963665
• Molecular Formula: C28H32N6O2S2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.20
• IUPAC Name: 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide
• SMILES: Cc1nc(Oc2ccc(NS(=O)CC3CC3)c3ccccc23)c(-c2ccnc(NC3CCCN(C)C3)n2)s1
• InChI: InChI=1S/C28H32N6O2S2/c1-18-30-27(26(37-18)24-13-14-29-28(32-24)31-20-6-5-15-34(2)16-20)36-25-12-11-23(21-7-3-4-8-22(21)25)33-38(35)17-19-9-10-19/h3-4,7-8,11-14,19-20,33H,5-6,9-10,15-17H2,1-2H3,(H,29,31,32)
• InChIKey: FXODHUDWKZCUEN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide?

The IUPAC name of 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide (CID 176963665) is 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide.

What is the SMILES notation for 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide?

The canonical SMILES for 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide is Cc1nc(Oc2ccc(NS(=O)CC3CC3)c3ccccc23)c(-c2ccnc(NC3CCCN(C)C3)n2)s1.

What is the InChIKey of 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide?

The InChIKey is FXODHUDWKZCUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S2/c1-18-30-27(26(37-18)24-13-14-29-28(32-24)31-20-6-5-15-34(2)16-20)36-25-12-11-23(21-7-3-4-8-22(21)25)33-38(35)17-19-9-10-19/h3-4,7-8,11-14,19-20,33H,5-6,9-10,15-17H2,1-2H3,(H,29,31,32).

What are the key properties of 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide?

1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide has a molecular weight of 548.74 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide is sourced from PubChem (CID 176963665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).