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

C19H20BrN5O — CID 163376716

IUPAC1-[(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
SMILESC=CC(=O)N1C[C@@H]2C(C#Cc3c(Br)c4c(N)ncnc4n3C(C)C)[C@@H]2C1
InChIInChI=1S/C19H20BrN5O/c1-4-15(26)24-7-12-11(13(12)8-24)5-6-14-17(20)16-18(21)22-9-23-19(16)25(14)10(2)3/h4,9-13H,1,7-8H2,2-3H3,(H2,21,22,23)/t11?,12-,13+
InChIKeyCYGFEGKUGXGBFV-YHWZYXNKSA-N
MW414.31 g/mol
LogP2.60
Rot. Bonds2

About 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

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 (PubChem CID 163376716) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID163376716
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC Name1-[(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
SMILESC=CC(=O)N1C[C@@H]2C(C#Cc3c(Br)c4c(N)ncnc4n3C(C)C)[C@@H]2C1
InChIInChI=1S/C19H20BrN5O/c1-4-15(26)24-7-12-11(13(12)8-24)5-6-14-17(20)16-18(21)22-9-23-19(16)25(14)10(2)3/h4,9-13H,1,7-8H2,2-3H3,(H2,21,22,23)/t11?,12-,13+
InChIKeyCYGFEGKUGXGBFV-YHWZYXNKSA-N
XLogP2.60
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[4-[2-(4-amino-5-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376517
1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376563
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
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-[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-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
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-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376307
1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone
CID 163376511
1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376370
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C[C@@H]2C(C#Cc3c(Br)c4c(N)ncnc4n3C(C)C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is CYGFEGKUGXGBFV-YHWZYXNKSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-4-15(26)24-7-12-11(13(12)8-24)5-6-14-17(20)16-18(21)22-9-23-19(16)25(14)10(2)3/h4,9-13H,1,7-8H2,2-3H3,(H2,21,22,23)/t11?,12-,13+.
What are the key properties of 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?
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 has a molecular weight of 414.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163376716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).