1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C32H40FN7O4S — CID 166465992

About 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465992) has the molecular formula C32H40FN7O4S and a molecular weight of 637.78 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465992
• Molecular Formula: C32H40FN7O4S
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.28
• IUPAC Name: 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](OC)[C@H](F)C4)n3)cc12
• InChI: InChI=1S/C32H40FN7O4S/c1-5-31(41)39-13-6-7-26(39)22-8-9-27(40-17-21(20(40)2)19-45(4,42)43)24-16-35-30(15-23(22)24)36-29-10-12-34-32(37-29)38-14-11-28(44-3)25(33)18-38/h5,8-10,12,15-16,20-21,25-26,28H,1,6-7,11,13-14,17-19H2,2-4H3,(H,34,35,36,37)/t20-,21-,25-,26+,28+/m1/s1
• InChIKey: KWHKYMROVKEOJQ-RKIUOQLNSA-N
• XLogP: 4.05
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465992) is 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](OC)[C@H](F)C4)n3)cc12.

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

The InChIKey is KWHKYMROVKEOJQ-RKIUOQLNSA-N. The full InChI is InChI=1S/C32H40FN7O4S/c1-5-31(41)39-13-6-7-26(39)22-8-9-27(40-17-21(20(40)2)19-45(4,42)43)24-16-35-30(15-23(22)24)36-29-10-12-34-32(37-29)38-14-11-28(44-3)25(33)18-38/h5,8-10,12,15-16,20-21,25-26,28H,1,6-7,11,13-14,17-19H2,2-4H3,(H,34,35,36,37)/t20-,21-,25-,26+,28+/m1/s1.

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

1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 637.78 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).