(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C25H27FN6O2 — CID 118525168

IUPAC(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C25H27FN6O2/c1-31(2)12-5-10-23(33)32-13-11-19(16-32)30-25-20-15-18(29-24(20)27-17-28-25)7-6-14-34-22-9-4-3-8-21(22)26/h3-5,8-10,15,17,19H,11-14,16H2,1-2H3,(H2,27,28,29,30)/b10-5+/t19-/m1/s1
InChIKeyQTZHDPZDLHXYIT-CEQQRPIWSA-N
MW462.53 g/mol
LogP2.66
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525168) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525168
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C25H27FN6O2/c1-31(2)12-5-10-23(33)32-13-11-19(16-32)30-25-20-15-18(29-24(20)27-17-28-25)7-6-14-34-22-9-4-3-8-21(22)26/h3-5,8-10,15,17,19H,11-14,16H2,1-2H3,(H2,27,28,29,30)/b10-5+/t19-/m1/s1
InChIKeyQTZHDPZDLHXYIT-CEQQRPIWSA-N
XLogP2.66
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525168) is (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is QTZHDPZDLHXYIT-CEQQRPIWSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-31(2)12-5-10-23(33)32-13-11-19(16-32)30-25-20-15-18(29-24(20)27-17-28-25)7-6-14-34-22-9-4-3-8-21(22)26/h3-5,8-10,15,17,19H,11-14,16H2,1-2H3,(H2,27,28,29,30)/b10-5+/t19-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 462.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118525168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).