1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one

C35H47N7O4S — CID 166465579

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

1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166465579) has the molecular formula C35H47N7O4S and a molecular weight of 661.87 g/mol. Its IUPAC name is 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465579
• Molecular Formula: C35H47N7O4S
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.34
• IUPAC Name: 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC[C@@H]1c1ccc(N2C[C@H](C(C)(C)S(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12
• InChI: InChI=1S/C35H47N7O4S/c1-7-33(43)41-17-9-8-10-29(41)25-11-12-30(42-22-28(23(42)2)35(3,4)47(6,44)45)27-21-37-32(20-26(25)27)38-31-13-16-36-34(39-31)40-18-14-24(46-5)15-19-40/h7,11-13,16,20-21,23-24,28-29H,1,8-10,14-15,17-19,22H2,2-6H3,(H,36,37,38,39)/t23-,28+,29-/m1/s1
• InChIKey: SSGFJRKQHUVHDY-LDVROUIZSA-N
• XLogP: 5.27
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	5.27
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-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 166465579) is 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@@H]1c1ccc(N2C[C@H](C(C)(C)S(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12.

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

The InChIKey is SSGFJRKQHUVHDY-LDVROUIZSA-N. The full InChI is InChI=1S/C35H47N7O4S/c1-7-33(43)41-17-9-8-10-29(41)25-11-12-30(42-22-28(23(42)2)35(3,4)47(6,44)45)27-21-37-32(20-26(25)27)38-31-13-16-36-34(39-31)40-18-14-24(46-5)15-19-40/h7,11-13,16,20-21,23-24,28-29H,1,8-10,14-15,17-19,22H2,2-6H3,(H,36,37,38,39)/t23-,28+,29-/m1/s1.

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

1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 661.87 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(2-methylsulfonylpropan-2-yl)azetidin-1-yl]isoquinolin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).