(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

C23H28Cl2N6O — CID 163626071

IUPAC(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
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](N2c3ncnc(N)c3C(C)(c3ccc(Cl)cc3)C2Cl)C1
InChIInChI=1S/C23H28Cl2N6O/c1-23(15-6-8-16(24)9-7-15)19-20(26)27-14-28-21(19)31(22(23)25)17-10-12-30(13-17)18(32)5-4-11-29(2)3/h4-9,14,17,22H,10-13H2,1-3H3,(H2,26,27,28)/b5-4+/t17-,22?,23?/m1/s1
InChIKeyHSCNWMSCWVOEIZ-QKMAGKBWSA-N
MW475.42 g/mol
LogP3.12
Rot. Bonds5

About (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

(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 (PubChem CID 163626071) has the molecular formula C23H28Cl2N6O and a molecular weight of 475.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163626071
Molecular FormulaC23H28Cl2N6O
Molecular Weight475.42 g/mol
Exact Mass474.17
IUPAC Name(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
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](N2c3ncnc(N)c3C(C)(c3ccc(Cl)cc3)C2Cl)C1
InChIInChI=1S/C23H28Cl2N6O/c1-23(15-6-8-16(24)9-7-15)19-20(26)27-14-28-21(19)31(22(23)25)17-10-12-30(13-17)18(32)5-4-11-29(2)3/h4-9,14,17,22H,10-13H2,1-3H3,(H2,26,27,28)/b5-4+/t17-,22?,23?/m1/s1
InChIKeyHSCNWMSCWVOEIZ-QKMAGKBWSA-N
XLogP3.12
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(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
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256231
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519826
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;methane
CID 157352858
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane
CID 161228724
1-[(3R)-3-[6-amino-7-(4-chlorophenyl)-8H-purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 141395577
(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 90645796
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666886
(E)-1-[(3R)-3-[4-amino-3-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 86290639
(E)-1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 121471991

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C/C=C/C(=O)N1CC[C@@H](N2c3ncnc(N)c3C(C)(c3ccc(Cl)cc3)C2Cl)C1.
What is the InChIKey of (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?
The InChIKey is HSCNWMSCWVOEIZ-QKMAGKBWSA-N. The full InChI is InChI=1S/C23H28Cl2N6O/c1-23(15-6-8-16(24)9-7-15)19-20(26)27-14-28-21(19)31(22(23)25)17-10-12-30(13-17)18(32)5-4-11-29(2)3/h4-9,14,17,22H,10-13H2,1-3H3,(H2,26,27,28)/b5-4+/t17-,22?,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163626071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).