1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H19N5O — CID 118525205

IUPAC1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1
InChIInChI=1S/C21H19N5O/c1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15/h2-7,12,14,17H,1,10-11,13H2,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyRVINIAUBAQTQPO-QGZVFWFLSA-N
MW357.42 g/mol
LogP2.56
Rot. Bonds3

About 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525205) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118525205
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1
InChIInChI=1S/C21H19N5O/c1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15/h2-7,12,14,17H,1,10-11,13H2,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyRVINIAUBAQTQPO-QGZVFWFLSA-N
XLogP2.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
Stk16-IN-1
CID 58525066
Bms-066
CID 24825710
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 54063522
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69183822
N-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]prop-2-enamide
CID 69990516
N-[3-(7H-Pyrrolo[2,3-D]pyrimidin-4-YL)phenyl]-2-propenamide
CID 132277003
N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611545
N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611580
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide
CID 135142656

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118525205) is 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.
What is the InChIKey of 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RVINIAUBAQTQPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15/h2-7,12,14,17H,1,10-11,13H2,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 357.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118525205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).