1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

C18H19ClN6O — CID 141395577

IUPAC1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CN(c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C18H19ClN6O/c1-2-15(26)23-8-7-14(9-23)25-11-24(13-5-3-12(19)4-6-13)16-17(20)21-10-22-18(16)25/h2-6,10,14H,1,7-9,11H2,(H2,20,21,22)/t14-/m1/s1
InChIKeyYTNKTWOOBNFDRZ-CQSZACIVSA-N
MW370.84 g/mol
LogP2.41
Rot. Bonds3

About 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 141395577) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID141395577
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CN(c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C18H19ClN6O/c1-2-15(26)23-8-7-14(9-23)25-11-24(13-5-3-12(19)4-6-13)16-17(20)21-10-22-18(16)25/h2-6,10,14H,1,7-9,11H2,(H2,20,21,22)/t14-/m1/s1
InChIKeyYTNKTWOOBNFDRZ-CQSZACIVSA-N
XLogP2.41
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-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-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
CID 145010941
1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 137148297
1-[(3R)-3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 136930729
1-[(3R)-3-[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175152412
1-[(3R)-3-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-2H-imidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175359388
(E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256249
(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-chlorophenyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 163626071
1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 177022778

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 141395577) is 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2CN(c3ccc(Cl)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YTNKTWOOBNFDRZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19ClN6O/c1-2-15(26)23-8-7-14(9-23)25-11-24(13-5-3-12(19)4-6-13)16-17(20)21-10-22-18(16)25/h2-6,10,14H,1,7-9,11H2,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 370.84 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 141395577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).