N-[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]prop-2-enamide

C30H38FN7O4S — CID 166465879

About N-[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]prop-2-enamide

N-[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]prop-2-enamide (PubChem CID 166465879) has the molecular formula C30H38FN7O4S and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[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]prop-2-enamide.

Molecular Properties

• Compound Name: N-[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]prop-2-enamide
• PubChem CID: 166465879
• Molecular Formula: C30H38FN7O4S
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.27
• IUPAC Name: N-[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]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2c1C(C)C
• InChI: InChI=1S/C30H38FN7O4S/c1-6-28(39)34-23-12-24(38-14-19(15-38)17-43(5,40)41)21-13-33-27(11-20(21)29(23)18(2)3)35-26-7-9-32-30(36-26)37-10-8-25(42-4)22(31)16-37/h6-7,9,11-13,18-19,22,25H,1,8,10,14-17H2,2-5H3,(H,34,39)(H,32,33,35,36)/t22-,25+/m0/s1
• InChIKey: WLUZXHWVEOAEJE-WIOPSUGQSA-N
• XLogP: 4.06
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	4.06
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-[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]prop-2-enamide?

The IUPAC name of N-[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]prop-2-enamide (CID 166465879) is N-[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]prop-2-enamide.

What is the SMILES notation for N-[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]prop-2-enamide?

The canonical SMILES for N-[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]prop-2-enamide is C=CC(=O)Nc1cc(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 N-[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]prop-2-enamide?

The InChIKey is WLUZXHWVEOAEJE-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H38FN7O4S/c1-6-28(39)34-23-12-24(38-14-19(15-38)17-43(5,40)41)21-13-33-27(11-20(21)29(23)18(2)3)35-26-7-9-32-30(36-26)37-10-8-25(42-4)22(31)16-37/h6-7,9,11-13,18-19,22,25H,1,8,10,14-17H2,2-5H3,(H,34,39)(H,32,33,35,36)/t22-,25+/m0/s1.

What are the key properties of N-[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]prop-2-enamide?

N-[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]prop-2-enamide has a molecular weight of 611.74 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]prop-2-enamide is sourced from PubChem (CID 166465879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).