N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide

C31H38FN7O4S — CID 166466004

About N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide

N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide (PubChem CID 166466004) has the molecular formula C31H38FN7O4S and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide
• PubChem CID: 166466004
• Molecular Formula: C31H38FN7O4S
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.27
• IUPAC Name: N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CC[C@@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
• InChI: InChI=1S/C31H38FN7O4S/c1-4-30(40)35-25-7-5-21(25)20-6-8-26(39-15-19(16-39)18-44(3,41)42)23-14-34-29(13-22(20)23)36-28-9-11-33-31(37-28)38-12-10-27(43-2)24(32)17-38/h4,6,8-9,11,13-14,19,21,24-25,27H,1,5,7,10,12,15-18H2,2-3H3,(H,35,40)(H,33,34,36,37)/t21-,24+,25+,27-/m1/s1
• InChIKey: KJOTUMNLXXDFLG-MLQASWRXSA-N
• XLogP: 3.36
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide (CID 166466004) is N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide is C=CC(=O)N[C@H]1CC[C@@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.

What is the InChIKey of N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide?

The InChIKey is KJOTUMNLXXDFLG-MLQASWRXSA-N. The full InChI is InChI=1S/C31H38FN7O4S/c1-4-30(40)35-25-7-5-21(25)20-6-8-26(39-15-19(16-39)18-44(3,41)42)23-14-34-29(13-22(20)23)36-28-9-11-33-31(37-28)38-12-10-27(43-2)24(32)17-38/h4,6,8-9,11,13-14,19,21,24-25,27H,1,5,7,10,12,15-18H2,2-3H3,(H,35,40)(H,33,34,36,37)/t21-,24+,25+,27-/m1/s1.

What are the key properties of N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide?

N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide has a molecular weight of 623.76 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]cyclobutyl]prop-2-enamide is sourced from PubChem (CID 166466004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).