1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C34H44FN7O4S — CID 166465593

About 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465593) has the molecular formula C34H44FN7O4S and a molecular weight of 665.84 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465593
• Molecular Formula: C34H44FN7O4S
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.32
• IUPAC Name: 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1cc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2c1C(C)C
• InChI: InChI=1S/C34H44FN7O4S/c1-6-32(43)42-12-7-8-27(42)24-14-28(41-17-22(18-41)20-47(5,44)45)25-16-37-31(15-23(25)33(24)21(2)3)38-30-9-11-36-34(39-30)40-13-10-29(46-4)26(35)19-40/h6,9,11,14-16,21-22,26-27,29H,1,7-8,10,12-13,17-20H2,2-5H3,(H,36,37,38,39)/t26-,27-,29+/m0/s1
• InChIKey: USCFQDWYLQJNPE-HPUNYJORSA-N
• XLogP: 4.79
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
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 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465593) is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1cc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2c1C(C)C.

What is the InChIKey of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is USCFQDWYLQJNPE-HPUNYJORSA-N. The full InChI is InChI=1S/C34H44FN7O4S/c1-6-32(43)42-12-7-8-27(42)24-14-28(41-17-22(18-41)20-47(5,44)45)25-16-37-31(15-23(25)33(24)21(2)3)38-30-9-11-36-34(39-30)40-13-10-29(46-4)26(35)19-40/h6,9,11,14-16,21-22,26-27,29H,1,7-8,10,12-13,17-20H2,2-5H3,(H,36,37,38,39)/t26-,27-,29+/m0/s1.

What are the key properties of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 665.84 g/mol, XLogP of 4.79, 10 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-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).