1-[(2S)-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]azepan-1-yl]prop-2-en-1-one

C36H49N7O4S — CID 166465753

About 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one

1-[(2S)-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]azepan-1-yl]prop-2-en-1-one (PubChem CID 166465753) has the molecular formula C36H49N7O4S and a molecular weight of 675.90 g/mol. Its IUPAC name is 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one
• PubChem CID: 166465753
• Molecular Formula: C36H49N7O4S
• Molecular Weight: 675.90 g/mol
• Exact Mass: 675.36
• IUPAC Name: 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCCC[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/C36H49N7O4S/c1-7-33(44)42-18-10-8-9-11-29(42)25-12-13-30(43-24(2)28(35(43,3)4)23-48(6,46)47)27-22-38-32(21-26(25)27)39-31-14-17-37-34(40-31)41-19-15-36(5,45)16-20-41/h7,12-14,17,21-22,24,28-29,45H,1,8-11,15-16,18-20,23H2,2-6H3,(H,37,38,39,40)/t24-,28-,29+/m1/s1
• InChIKey: WTSYONNCLGQBTI-USOMCTOXSA-N
• XLogP: 5.40
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.90
LogP ≤ 5	5.40
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-[(2S)-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]azepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one (CID 166465753) is 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC[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-[(2S)-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]azepan-1-yl]prop-2-en-1-one?

The InChIKey is WTSYONNCLGQBTI-USOMCTOXSA-N. The full InChI is InChI=1S/C36H49N7O4S/c1-7-33(44)42-18-10-8-9-11-29(42)25-12-13-30(43-24(2)28(35(43,3)4)23-48(6,46)47)27-22-38-32(21-26(25)27)39-31-14-17-37-34(40-31)41-19-15-36(5,45)16-20-41/h7,12-14,17,21-22,24,28-29,45H,1,8-11,15-16,18-20,23H2,2-6H3,(H,37,38,39,40)/t24-,28-,29+/m1/s1.

What are the key properties of 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one?

1-[(2S)-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]azepan-1-yl]prop-2-en-1-one has a molecular weight of 675.90 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-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]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).