7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

C15H13ClFIN4O — CID 91093057

IUPAC7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3I)c2c(O)n1CCF
InChIInChI=1S/C15H13ClFIN4O/c1-8-9-3-2-4-11(12(9)14(23)22(8)6-5-17)20-13-10(18)7-19-15(16)21-13/h2-4,7,23H,5-6H2,1H3,(H,19,20,21)
InChIKeyUIWNRNKFRKQPOM-UHFFFAOYSA-N
MW446.65 g/mol
LogP4.42
Rot. Bonds4

About 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (PubChem CID 91093057) has the molecular formula C15H13ClFIN4O and a molecular weight of 446.65 g/mol. Its IUPAC name is 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.

Molecular Properties

Compound Name7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
PubChem CID91093057
Molecular FormulaC15H13ClFIN4O
Molecular Weight446.65 g/mol
Exact Mass445.98
IUPAC Name7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3I)c2c(O)n1CCF
InChIInChI=1S/C15H13ClFIN4O/c1-8-9-3-2-4-11(12(9)14(23)22(8)6-5-17)20-13-10(18)7-19-15(16)21-13/h2-4,7,23H,5-6H2,1H3,(H,19,20,21)
InChIKeyUIWNRNKFRKQPOM-UHFFFAOYSA-N
XLogP4.42
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The IUPAC name of 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (CID 91093057) is 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.
What is the SMILES notation for 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The canonical SMILES for 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is Cc1c2cccc(Nc3nc(Cl)ncc3I)c2c(O)n1CCF.
What is the InChIKey of 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The InChIKey is UIWNRNKFRKQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFIN4O/c1-8-9-3-2-4-11(12(9)14(23)22(8)6-5-17)20-13-10(18)7-19-15(16)21-13/h2-4,7,23H,5-6H2,1H3,(H,19,20,21).
What are the key properties of 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol has a molecular weight of 446.65 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is sourced from PubChem (CID 91093057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).