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

C36H48FN7O4S — CID 166465448

About 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one (PubChem CID 166465448) has the molecular formula C36H48FN7O4S and a molecular weight of 693.89 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one
• PubChem CID: 166465448
• Molecular Formula: C36H48FN7O4S
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.35
• IUPAC Name: 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCCC[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/C36H48FN7O4S/c1-6-34(45)44-14-9-7-8-10-29(44)26-16-30(43-19-24(20-43)22-49(5,46)47)27-18-39-33(17-25(27)35(26)23(2)3)40-32-11-13-38-36(41-32)42-15-12-31(48-4)28(37)21-42/h6,11,13,16-18,23-24,28-29,31H,1,7-10,12,14-15,19-22H2,2-5H3,(H,38,39,40,41)/t28-,29+,31+/m1/s1
• InChIKey: FKVIZIVJBAWCEU-HZFRXHCASA-N
• XLogP: 5.57
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	5.57
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-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one (CID 166465448) is 1-[(2S)-2-[3-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC[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-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one?

The InChIKey is FKVIZIVJBAWCEU-HZFRXHCASA-N. The full InChI is InChI=1S/C36H48FN7O4S/c1-6-34(45)44-14-9-7-8-10-29(44)26-16-30(43-19-24(20-43)22-49(5,46)47)27-18-39-33(17-25(27)35(26)23(2)3)40-32-11-13-38-36(41-32)42-15-12-31(48-4)28(37)21-42/h6,11,13,16-18,23-24,28-29,31H,1,7-10,12,14-15,19-22H2,2-5H3,(H,38,39,40,41)/t28-,29+,31+/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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one has a molecular weight of 693.89 g/mol, XLogP of 5.57, 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-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).