(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C33H35FN6O2 — CID 74767575

IUPAC(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C33H35FN6O2/c1-38(24-11-12-24)16-3-6-28(41)39-17-15-25(19-39)40-31(22-7-8-22)29(30-32(35)36-20-37-33(30)40)21-9-13-26(14-10-21)42-27-5-2-4-23(34)18-27/h2-6,9-10,13-14,18,20,22,24-25H,7-8,11-12,15-17,19H2,1H3,(H2,35,36,37)/b6-3+/t25-/m1/s1
InChIKeyHCVDWFHOTBNZCR-JARBLVMWSA-N
MW566.68 g/mol
LogP5.91
Rot. Bonds9

About (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 74767575) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID74767575
Molecular FormulaC33H35FN6O2
Molecular Weight566.68 g/mol
Exact Mass566.28
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C33H35FN6O2/c1-38(24-11-12-24)16-3-6-28(41)39-17-15-25(19-39)40-31(22-7-8-22)29(30-32(35)36-20-37-33(30)40)21-9-13-26(14-10-21)42-27-5-2-4-23(34)18-27/h2-6,9-10,13-14,18,20,22,24-25H,7-8,11-12,15-17,19H2,1H3,(H2,35,36,37)/b6-3+/t25-/m1/s1
InChIKeyHCVDWFHOTBNZCR-JARBLVMWSA-N
XLogP5.91
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 74767575) is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is HCVDWFHOTBNZCR-JARBLVMWSA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-38(24-11-12-24)16-3-6-28(41)39-17-15-25(19-39)40-31(22-7-8-22)29(30-32(35)36-20-37-33(30)40)21-9-13-26(14-10-21)42-27-5-2-4-23(34)18-27/h2-6,9-10,13-14,18,20,22,24-25H,7-8,11-12,15-17,19H2,1H3,(H2,35,36,37)/b6-3+/t25-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 566.68 g/mol, XLogP of 5.91, 9 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-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 74767575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).