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

C32H35FN6O2 — CID 74767404

IUPAC(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C32H35FN6O2/c1-21-29(22-10-14-26(15-11-22)41-27-8-3-6-23(33)18-27)30-31(34)35-20-36-32(30)39(21)25-7-4-17-38(19-25)28(40)9-5-16-37(2)24-12-13-24/h3,5-6,8-11,14-15,18,20,24-25H,4,7,12-13,16-17,19H2,1-2H3,(H2,34,35,36)/b9-5+/t25-/m1/s1
InChIKeyDEQUQJSYTDGNNA-DSCGJTOLSA-N
MW554.67 g/mol
LogP5.73
Rot. Bonds8

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

(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 74767404) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID74767404
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C32H35FN6O2/c1-21-29(22-10-14-26(15-11-22)41-27-8-3-6-23(33)18-27)30-31(34)35-20-36-32(30)39(21)25-7-4-17-38(19-25)28(40)9-5-16-37(2)24-12-13-24/h3,5-6,8-11,14-15,18,20,24-25H,4,7,12-13,16-17,19H2,1-2H3,(H2,34,35,36)/b9-5+/t25-/m1/s1
InChIKeyDEQUQJSYTDGNNA-DSCGJTOLSA-N
XLogP5.73
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.73
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-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 74767404) is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(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-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is DEQUQJSYTDGNNA-DSCGJTOLSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-21-29(22-10-14-26(15-11-22)41-27-8-3-6-23(33)18-27)30-31(34)35-20-36-32(30)39(21)25-7-4-17-38(19-25)28(40)9-5-16-37(2)24-12-13-24/h3,5-6,8-11,14-15,18,20,24-25H,4,7,12-13,16-17,19H2,1-2H3,(H2,34,35,36)/b9-5+/t25-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 554.67 g/mol, XLogP of 5.73, 8 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-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 74767404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).