2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide

C29H27ClN6O2S2 — CID 146440348

About 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide

2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide (PubChem CID 146440348) has the molecular formula C29H27ClN6O2S2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide
• PubChem CID: 146440348
• Molecular Formula: C29H27ClN6O2S2
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.13
• IUPAC Name: 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide
• SMILES: Cc1nc(Oc2ccc(NS(=O)c3ccccc3Cl)c3ccccc23)c(-c2ccnc(NC3CCCNC3)n2)s1
• InChI: InChI=1S/C29H27ClN6O2S2/c1-18-33-28(27(39-18)24-14-16-32-29(35-24)34-19-7-6-15-31-17-19)38-25-13-12-23(20-8-2-3-9-21(20)25)36-40(37)26-11-5-4-10-22(26)30/h2-5,8-14,16,19,31,36H,6-7,15,17H2,1H3,(H,32,34,35)
• InChIKey: DYABMBDNZUPPFD-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide?

The IUPAC name of 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide (CID 146440348) is 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide.

What is the SMILES notation for 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide?

The canonical SMILES for 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide is Cc1nc(Oc2ccc(NS(=O)c3ccccc3Cl)c3ccccc23)c(-c2ccnc(NC3CCCNC3)n2)s1.

What is the InChIKey of 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide?

The InChIKey is DYABMBDNZUPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2S2/c1-18-33-28(27(39-18)24-14-16-32-29(35-24)34-19-7-6-15-31-17-19)38-25-13-12-23(20-8-2-3-9-21(20)25)36-40(37)26-11-5-4-10-22(26)30/h2-5,8-14,16,19,31,36H,6-7,15,17H2,1H3,(H,32,34,35).

What are the key properties of 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide?

2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide has a molecular weight of 591.16 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide is sourced from PubChem (CID 146440348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).