[3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium

C18H13IN5+ — CID 163927016

IUPAC[3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium
SMILESCc1ccc([IH+])cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C#N
InChIInChI=1S/C18H13IN5/c1-11-2-3-13(19)6-15(11)16-9-24(8-12(16)7-20)18-14-4-5-21-17(14)22-10-23-18/h2-6,8-10,19H,1H3,(H,21,22,23)/q+1
InChIKeyRFJKVKGBESXNOU-UHFFFAOYSA-N
MW426.24 g/mol
LogP0.05
Rot. Bonds2

About [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium

[3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium (PubChem CID 163927016) has the molecular formula C18H13IN5+ and a molecular weight of 426.24 g/mol. Its IUPAC name is [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium.

Molecular Properties

Compound Name[3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium
PubChem CID163927016
Molecular FormulaC18H13IN5+
Molecular Weight426.24 g/mol
Exact Mass426.02
IUPAC Name[3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium
SMILESCc1ccc([IH+])cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C#N
InChIInChI=1S/C18H13IN5/c1-11-2-3-13(19)6-15(11)16-9-24(8-12(16)7-20)18-14-4-5-21-17(14)22-10-23-18/h2-6,8-10,19H,1H3,(H,21,22,23)/q+1
InChIKeyRFJKVKGBESXNOU-UHFFFAOYSA-N
XLogP0.05
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
CID 142767697
4-phenyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
CID 118129230
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione
CID 10355426
2-(aminomethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile;ethane;methane
CID 144863047
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
CID 122591742
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile
CID 141383930
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
CID 58896795
5-methyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
CID 136513090

Frequently Asked Questions

What is the IUPAC name of [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium?
The IUPAC name of [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium (CID 163927016) is [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium.
What is the SMILES notation for [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium?
The canonical SMILES for [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium is Cc1ccc([IH+])cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C#N.
What is the InChIKey of [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium?
The InChIKey is RFJKVKGBESXNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN5/c1-11-2-3-13(19)6-15(11)16-9-24(8-12(16)7-20)18-14-4-5-21-17(14)22-10-23-18/h2-6,8-10,19H,1H3,(H,21,22,23)/q+1.
What are the key properties of [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium?
[3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium has a molecular weight of 426.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-cyano-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-3-yl]-4-methylphenyl]iodanium is sourced from PubChem (CID 163927016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).