5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide

C17H15ClIN5O — CID 90271347

IUPAC5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(I)c1C(N)=O
InChIInChI=1S/C17H15ClIN5O/c1-2-8-3-4-9(18)7-10(8)14-12(16(20)25)13(19)15(24-14)11-5-6-22-17(21)23-11/h3-7,24H,2H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyUUIIORWTIROASH-UHFFFAOYSA-N
MW467.70 g/mol
LogP3.64
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide (PubChem CID 90271347) has the molecular formula C17H15ClIN5O and a molecular weight of 467.70 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide
PubChem CID90271347
Molecular FormulaC17H15ClIN5O
Molecular Weight467.70 g/mol
Exact Mass467.00
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(I)c1C(N)=O
InChIInChI=1S/C17H15ClIN5O/c1-2-8-3-4-9(18)7-10(8)14-12(16(20)25)13(19)15(24-14)11-5-6-22-17(21)23-11/h3-7,24H,2H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyUUIIORWTIROASH-UHFFFAOYSA-N
XLogP3.64
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide (CID 90271347) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide is CCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)c(I)c1C(N)=O.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide?
The InChIKey is UUIIORWTIROASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClIN5O/c1-2-8-3-4-9(18)7-10(8)14-12(16(20)25)13(19)15(24-14)11-5-6-22-17(21)23-11/h3-7,24H,2H2,1H3,(H2,20,25)(H2,21,22,23).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide has a molecular weight of 467.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90271347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).