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

C33H43N7O4S — CID 166465893

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

1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166465893) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465893
• Molecular Formula: C33H43N7O4S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.31
• IUPAC Name: 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H]1c1ccc(N2[C@H](C)[C@@H](CS(C)(=O)=O)C2(C)C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12
• InChI: InChI=1S/C33H43N7O4S/c1-7-30(41)39-15-11-26(39)22-8-9-27(40-21(2)25(32(40,3)4)20-45(6,43)44)24-19-35-29(18-23(22)24)36-28-10-14-34-31(37-28)38-16-12-33(5,42)13-17-38/h7-10,14,18-19,21,25-26,42H,1,11-13,15-17,20H2,2-6H3,(H,34,35,36,37)/t21-,25-,26-/m1/s1
• InChIKey: LQNBNIIOTJURBA-LPPUWEFUSA-N
• XLogP: 4.23
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	4.23
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-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one (CID 166465893) is 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H]1c1ccc(N2[C@H](C)[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-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is LQNBNIIOTJURBA-LPPUWEFUSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-7-30(41)39-15-11-26(39)22-8-9-27(40-21(2)25(32(40,3)4)20-45(6,43)44)24-19-35-29(18-23(22)24)36-28-10-14-34-31(37-28)38-16-12-33(5,42)13-17-38/h7-10,14,18-19,21,25-26,42H,1,11-13,15-17,20H2,2-6H3,(H,34,35,36,37)/t21-,25-,26-/m1/s1.

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

1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 633.82 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(3R,4R)-2,2,4-trimethyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).