cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone

C24H22FN5O2 — CID 123989605

IUPACcyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC(/C=N/c2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C24H22FN5O2/c25-20-5-1-2-6-21(20)32-11-3-4-18-12-19-22(27-15-28-23(19)29-18)26-13-16-9-10-30(14-16)24(31)17-7-8-17/h1-2,5-6,12-13,15-17H,7-11,14H2,(H,27,28,29)/b26-13+
InChIKeyOIZYRGYSGBUPHL-LGJNPRDNSA-N
MW431.47 g/mol
LogP3.49
Rot. Bonds5

About cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone

cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone (PubChem CID 123989605) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone
PubChem CID123989605
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Namecyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC(/C=N/c2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
InChIInChI=1S/C24H22FN5O2/c25-20-5-1-2-6-21(20)32-11-3-4-18-12-19-22(27-15-28-23(19)29-18)26-13-16-9-10-30(14-16)24(31)17-7-8-17/h1-2,5-6,12-13,15-17H,7-11,14H2,(H,27,28,29)/b26-13+
InChIKeyOIZYRGYSGBUPHL-LGJNPRDNSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone (CID 123989605) is cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CCC(/C=N/c2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.
What is the InChIKey of cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone?
The InChIKey is OIZYRGYSGBUPHL-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H22FN5O2/c25-20-5-1-2-6-21(20)32-11-3-4-18-12-19-22(27-15-28-23(19)29-18)26-13-16-9-10-30(14-16)24(31)17-7-8-17/h1-2,5-6,12-13,15-17H,7-11,14H2,(H,27,28,29)/b26-13+.
What are the key properties of cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone has a molecular weight of 431.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]iminomethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123989605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).