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

C33H43N7O4S — CID 166465747

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

1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465747) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-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-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465747
• Molecular Formula: C33H43N7O4S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.31
• IUPAC Name: 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]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)C2(C)C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12
• InChI: InChI=1S/C33H43N7O4S/c1-6-31(41)39-15-7-8-27(39)24-9-10-28(40-20-22(33(40,2)3)21-45(5,42)43)26-19-35-30(18-25(24)26)36-29-11-14-34-32(37-29)38-16-12-23(44-4)13-17-38/h6,9-11,14,18-19,22-23,27H,1,7-8,12-13,15-17,20-21H2,2-5H3,(H,34,35,36,37)/t22-,27-/m1/s1
• InChIKey: JRLRDAKJIHDCCB-AJTFRIOCSA-N
• XLogP: 4.49
• 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	633.82
LogP ≤ 5	4.49
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-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-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-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465747) is 1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-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-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-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-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]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)C2(C)C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12.

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

The InChIKey is JRLRDAKJIHDCCB-AJTFRIOCSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-6-31(41)39-15-7-8-27(39)24-9-10-28(40-20-22(33(40,2)3)21-45(5,42)43)26-19-35-30(18-25(24)26)36-29-11-14-34-32(37-29)38-16-12-23(44-4)13-17-38/h6,9-11,14,18-19,22-23,27H,1,7-8,12-13,15-17,20-21H2,2-5H3,(H,34,35,36,37)/t22-,27-/m1/s1.

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

1-[(2R)-2-[8-[(3S)-2,2-dimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 633.82 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 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-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).