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

C31H33FN6O3 — CID 74767490

IUPAC(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCOc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C31H33FN6O3/c1-36(22-10-11-22)15-4-7-26(39)37-16-14-23(18-37)38-30-28(29(33)34-19-35-30)27(31(38)40-2)20-8-12-24(13-9-20)41-25-6-3-5-21(32)17-25/h3-9,12-13,17,19,22-23H,10-11,14-16,18H2,1-2H3,(H2,33,34,35)/b7-4+/t23-/m1/s1
InChIKeyCOCNWRRGFIZZRX-KURNWNDPSA-N
MW556.64 g/mol
LogP5.04
Rot. Bonds9

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

(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 74767490) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[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-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID74767490
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCOc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C31H33FN6O3/c1-36(22-10-11-22)15-4-7-26(39)37-16-14-23(18-37)38-30-28(29(33)34-19-35-30)27(31(38)40-2)20-8-12-24(13-9-20)41-25-6-3-5-21(32)17-25/h3-9,12-13,17,19,22-23H,10-11,14-16,18H2,1-2H3,(H2,33,34,35)/b7-4+/t23-/m1/s1
InChIKeyCOCNWRRGFIZZRX-KURNWNDPSA-N
XLogP5.04
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[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-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[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-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 74767490) is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[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-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[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-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is COc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is COCNWRRGFIZZRX-KURNWNDPSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-36(22-10-11-22)15-4-7-26(39)37-16-14-23(18-37)38-30-28(29(33)34-19-35-30)27(31(38)40-2)20-8-12-24(13-9-20)41-25-6-3-5-21(32)17-25/h3-9,12-13,17,19,22-23H,10-11,14-16,18H2,1-2H3,(H2,33,34,35)/b7-4+/t23-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 556.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 74767490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).