[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride

C25H27ClFN7O2S — CID 169186518

About [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride

[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride (PubChem CID 169186518) has the molecular formula C25H27ClFN7O2S and a molecular weight of 544.06 g/mol. Its IUPAC name is [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

• Compound Name: [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride
• PubChem CID: 169186518
• Molecular Formula: C25H27ClFN7O2S
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.16
• IUPAC Name: [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride
• SMILES: CC(C)c1ccc(N2C[C@H](CS(=O)(=O)F)[C@H]2C)c2ncc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12
• InChI: InChI=1S/C25H27ClFN7O2S/c1-14(2)18-5-6-21(34-11-16(15(34)3)13-37(27,35)36)23-19(18)9-17(10-29-23)30-22-7-8-28-25(31-22)20-12-33(4)32-24(20)26/h5-10,12,14-16H,11,13H2,1-4H3,(H,28,30,31)/t15-,16-/m1/s1
• InChIKey: MBWKJBZPSHNPKB-HZPDHXFCSA-N
• XLogP: 5.07
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride?

The IUPAC name of [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride (CID 169186518) is [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride.

What is the SMILES notation for [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride?

The canonical SMILES for [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride is CC(C)c1ccc(N2C[C@H](CS(=O)(=O)F)[C@H]2C)c2ncc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12.

What is the InChIKey of [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride?

The InChIKey is MBWKJBZPSHNPKB-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H27ClFN7O2S/c1-14(2)18-5-6-21(34-11-16(15(34)3)13-37(27,35)36)23-19(18)9-17(10-29-23)30-22-7-8-28-25(31-22)20-12-33(4)32-24(20)26/h5-10,12,14-16H,11,13H2,1-4H3,(H,28,30,31)/t15-,16-/m1/s1.

What are the key properties of [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride?

[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride has a molecular weight of 544.06 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 169186518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).