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

C21H18ClN5O — CID 118525086

IUPAC1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#Cc4ccccc4Cl)cc23)C1
InChIInChI=1S/C21H18ClN5O/c1-2-19(28)27-10-9-16(12-27)26-21-17-11-15(25-20(17)23-13-24-21)8-7-14-5-3-4-6-18(14)22/h2-6,11,13,16H,1,9-10,12H2,(H2,23,24,25,26)
InChIKeyQATPFFZROSTFQT-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.21
Rot. Bonds3

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

1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525086) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118525086
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#Cc4ccccc4Cl)cc23)C1
InChIInChI=1S/C21H18ClN5O/c1-2-19(28)27-10-9-16(12-27)26-21-17-11-15(25-20(17)23-13-24-21)8-7-14-5-3-4-6-18(14)22/h2-6,11,13,16H,1,9-10,12H2,(H2,23,24,25,26)
InChIKeyQATPFFZROSTFQT-UHFFFAOYSA-N
XLogP3.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.21
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

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
1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525061
tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118532325
tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 129062444
1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073283
[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 118525072
N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158425506
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol
CID 123592669
1-[(3R)-3-[[8-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525153
N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 158464690

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118525086) is 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#Cc4ccccc4Cl)cc23)C1.
What is the InChIKey of 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QATPFFZROSTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-2-19(28)27-10-9-16(12-27)26-21-17-11-15(25-20(17)23-13-24-21)8-7-14-5-3-4-6-18(14)22/h2-6,11,13,16H,1,9-10,12H2,(H2,23,24,25,26).
What are the key properties of 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 391.86 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).