(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C28H29FN6O2 — CID 74767327

IUPAC(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)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](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29FN6O2/c1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32)/b9-6+/t20-/m1/s1
InChIKeyRNDMUWALKNCXJR-AQDCRGGLSA-N
MW500.58 g/mol
LogP4.50
Rot. Bonds7

About (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 74767327) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID74767327
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)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](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29FN6O2/c1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32)/b9-6+/t20-/m1/s1
InChIKeyRNDMUWALKNCXJR-AQDCRGGLSA-N
XLogP4.50
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 74767327) is (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)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-fluoro-5-(4-phenoxyphenyl)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-fluoro-5-(4-phenoxyphenyl)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](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is RNDMUWALKNCXJR-AQDCRGGLSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32)/b9-6+/t20-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 500.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 74767327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).