1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one

C35H47N7O4S — CID 166465394

About 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one

1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one (PubChem CID 166465394) has the molecular formula C35H47N7O4S and a molecular weight of 661.87 g/mol. Its IUPAC name is 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
• PubChem CID: 166465394
• Molecular Formula: C35H47N7O4S
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.34
• IUPAC Name: 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCCC[C@@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)C2(C)C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12
• InChI: InChI=1S/C35H47N7O4S/c1-6-32(43)41-17-9-7-8-10-28(41)25-11-12-29(42-22-24(34(42,2)3)23-47(5,45)46)27-21-37-31(20-26(25)27)38-30-13-16-36-33(39-30)40-18-14-35(4,44)15-19-40/h6,11-13,16,20-21,24,28,44H,1,7-10,14-15,17-19,22-23H2,2-5H3,(H,36,37,38,39)/t24-,28-/m1/s1
• InChIKey: URAAINXUNJUMDV-UFHPHHKVSA-N
• XLogP: 5.01
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one (CID 166465394) is 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC[C@@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)C2(C)C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12.

What is the InChIKey of 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

The InChIKey is URAAINXUNJUMDV-UFHPHHKVSA-N. The full InChI is InChI=1S/C35H47N7O4S/c1-6-32(43)41-17-9-7-8-10-28(41)25-11-12-29(42-22-24(34(42,2)3)23-47(5,45)46)27-21-37-31(20-26(25)27)38-30-13-16-36-33(39-30)40-18-14-35(4,44)15-19-40/h6,11-13,16,20-21,24,28,44H,1,7-10,14-15,17-19,22-23H2,2-5H3,(H,36,37,38,39)/t24-,28-/m1/s1.

What are the key properties of 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one has a molecular weight of 661.87 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).