7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C15H18IN5 — CID 166696366

IUPAC7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)cn2C1CC(/C=C/N2CCC2)C1
InChIInChI=1S/C15H18IN5/c16-12-8-21(15-13(12)14(17)18-9-19-15)11-6-10(7-11)2-5-20-3-1-4-20/h2,5,8-11H,1,3-4,6-7H2,(H2,17,18,19)/b5-2+
InChIKeySGRSZMDEGVLWCS-GORDUTHDSA-N
MW395.25 g/mol
LogP2.79
Rot. Bonds3

About 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166696366) has the molecular formula C15H18IN5 and a molecular weight of 395.25 g/mol. Its IUPAC name is 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166696366
Molecular FormulaC15H18IN5
Molecular Weight395.25 g/mol
Exact Mass395.06
IUPAC Name7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)cn2C1CC(/C=C/N2CCC2)C1
InChIInChI=1S/C15H18IN5/c16-12-8-21(15-13(12)14(17)18-9-19-15)11-6-10(7-11)2-5-20-3-1-4-20/h2,5,8-11H,1,3-4,6-7H2,(H2,17,18,19)/b5-2+
InChIKeySGRSZMDEGVLWCS-GORDUTHDSA-N
XLogP2.79
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 70975742
sodium;3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one;periodate
CID 158702381
[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 138617490
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
CID 166748942
(2R,3R,4R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11689081
4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758760
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934
(2R,3R,4S,5S)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 10949191
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 164929801

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 166696366) is 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)cn2C1CC(/C=C/N2CCC2)C1.
What is the InChIKey of 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SGRSZMDEGVLWCS-GORDUTHDSA-N. The full InChI is InChI=1S/C15H18IN5/c16-12-8-21(15-13(12)14(17)18-9-19-15)11-6-10(7-11)2-5-20-3-1-4-20/h2,5,8-11H,1,3-4,6-7H2,(H2,17,18,19)/b5-2+.
What are the key properties of 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 395.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166696366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).