1-[(1S,5R)-6-[2-[4-amino-5-[2-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 163376199

IUPAC1-[(1S,5R)-6-[2-[4-amino-5-[2-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
SMILESC=CC(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)cc4OC)c4c(N)ncnc4n3CS(C)(=O)=O)[C@@H]2C1
InChIInChI=1S/C31H30N6O5S/c1-5-27(38)36-14-22-20(23(22)15-36)11-12-24-28(29-30(32)33-16-34-31(29)37(24)17-43(4,39)40)21-10-9-19(13-25(21)41-3)42-26-8-6-7-18(2)35-26/h5-10,13,16,20,22-23H,1,14-15,17H2,2-4H3,(H2,32,33,34)/t20?,22-,23+
InChIKeyJFRLWBKZWWIUGP-BRTIRZTQSA-N
MW598.69 g/mol
LogP3.43
Rot. Bonds7

About 1-[(1S,5R)-6-[2-[4-amino-5-[2-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-[2-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 163376199) 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-[2-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 Name1-[(1S,5R)-6-[2-[4-amino-5-[2-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 CID163376199
Molecular FormulaC31H30N6O5S
Molecular Weight598.69 g/mol
Exact Mass598.20
IUPAC Name1-[(1S,5R)-6-[2-[4-amino-5-[2-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
SMILESC=CC(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)cc4OC)c4c(N)ncnc4n3CS(C)(=O)=O)[C@@H]2C1
InChIInChI=1S/C31H30N6O5S/c1-5-27(38)36-14-22-20(23(22)15-36)11-12-24-28(29-30(32)33-16-34-31(29)37(24)17-43(4,39)40)21-10-9-19(13-25(21)41-3)42-26-8-6-7-18(2)35-26/h5-10,13,16,20,22-23H,1,14-15,17H2,2-4H3,(H2,32,33,34)/t20?,22-,23+
InChIKeyJFRLWBKZWWIUGP-BRTIRZTQSA-N
XLogP3.43
TPSA142.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R)-6-[2-[4-amino-5-[2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(E)-1-[(1S,5R)-6-[2-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(methylamino)but-2-en-1-one
CID 167079951
1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one
CID 167079966
1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376579
1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155309141
1-[3-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155310210
1-[(1R,5S)-6-[2-(4-amino-5-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 163376716
1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309052
1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376453
N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide
CID 163376360
1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one
CID 169244843
N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
CID 155309598

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[2-[4-amino-5-[2-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-[2-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 163376199) is 1-[(1S,5R)-6-[2-[4-amino-5-[2-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-[2-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-[2-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)cc4OC)c4c(N)ncnc4n3CS(C)(=O)=O)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[2-[4-amino-5-[2-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 JFRLWBKZWWIUGP-BRTIRZTQSA-N. The full InChI is InChI=1S/C31H30N6O5S/c1-5-27(38)36-14-22-20(23(22)15-36)11-12-24-28(29-30(32)33-16-34-31(29)37(24)17-43(4,39)40)21-10-9-19(13-25(21)41-3)42-26-8-6-7-18(2)35-26/h5-10,13,16,20,22-23H,1,14-15,17H2,2-4H3,(H2,32,33,34)/t20?,22-,23+.
What are the key properties of 1-[(1S,5R)-6-[2-[4-amino-5-[2-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-[2-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-[2-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 163376199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).