1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C31H30N6O5S — CID 163376374

About 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 163376374) has the molecular formula C31H30N6O5S and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
• PubChem CID: 163376374
• Molecular Formula: C31H30N6O5S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.20
• IUPAC Name: 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3CS(C)(=O)=O)[C@@H]2C1
• InChI: InChI=1S/C31H30N6O5S/c1-5-27(38)36-14-21-20(22(21)15-36)10-11-23-28(29-30(32)33-16-34-31(29)37(23)17-43(4,39)40)19-9-12-24(25(13-19)41-3)42-26-8-6-7-18(2)35-26/h5-9,12-13,16,20-22H,1,14-15,17H2,2-4H3,(H2,32,33,34)/t20?,21-,22+
• InChIKey: SUOHIMHQRKDBLR-FRIKZZABSA-N
• XLogP: 3.43
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (CID 163376374) is 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3CS(C)(=O)=O)[C@@H]2C1.

What is the InChIKey of 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The InChIKey is SUOHIMHQRKDBLR-FRIKZZABSA-N. The full InChI is InChI=1S/C31H30N6O5S/c1-5-27(38)36-14-21-20(22(21)15-36)10-11-23-28(29-30(32)33-16-34-31(29)37(23)17-43(4,39)40)19-9-12-24(25(13-19)41-3)42-26-8-6-7-18(2)35-26/h5-9,12-13,16,20-22H,1,14-15,17H2,2-4H3,(H2,32,33,34)/t20?,21-,22+.

What are the key properties of 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one has a molecular weight of 598.69 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 163376374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).