(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

C31H31N7O2 — CID 167079951

IUPAC(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
SMILESCNC/C=C/C(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)[C@@H]2C1
InChIInChI=1S/C31H31N7O2/c1-19-6-4-7-26(36-19)40-21-11-9-20(10-12-21)28-25(37(3)31-29(28)30(32)34-18-35-31)14-13-22-23-16-38(17-24(22)23)27(39)8-5-15-33-2/h4-12,18,22-24,33H,15-17H2,1-3H3,(H2,32,34,35)/b8-5+/t22?,23-,24+
InChIKeyCIOKCWRKUOLUJC-YDMDEMICSA-N
MW533.64 g/mol
LogP3.54
Rot. Bonds6

About (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

(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 (PubChem CID 167079951) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167079951
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name(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
SMILESCNC/C=C/C(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)[C@@H]2C1
InChIInChI=1S/C31H31N7O2/c1-19-6-4-7-26(36-19)40-21-11-9-20(10-12-21)28-25(37(3)31-29(28)30(32)34-18-35-31)14-13-22-23-16-38(17-24(22)23)27(39)8-5-15-33-2/h4-12,18,22-24,33H,15-17H2,1-3H3,(H2,32,34,35)/b8-5+/t22?,23-,24+
InChIKeyCIOKCWRKUOLUJC-YDMDEMICSA-N
XLogP3.54
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
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
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
(E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 163376533
(E)-1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]but-2-en-1-one
CID 155309677
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
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-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376680
1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376721
1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376355
N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide
CID 155309160
N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
CID 163376351

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC/C=C/C(=O)N1C[C@@H]2C(C#Cc3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is CIOKCWRKUOLUJC-YDMDEMICSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-19-6-4-7-26(36-19)40-21-11-9-20(10-12-21)28-25(37(3)31-29(28)30(32)34-18-35-31)14-13-22-23-16-38(17-24(22)23)27(39)8-5-15-33-2/h4-12,18,22-24,33H,15-17H2,1-3H3,(H2,32,34,35)/b8-5+/t22?,23-,24+.
What are the key properties of (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?
(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 has a molecular weight of 533.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167079951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).