5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C18H19IN4O — CID 59363547

IUPAC5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(I)c3c(NC4CCOCC4)ncnc32)c1
InChIInChI=1S/C18H19IN4O/c1-12-3-2-4-14(9-12)23-10-15(19)16-17(20-11-21-18(16)23)22-13-5-7-24-8-6-13/h2-4,9-11,13H,5-8H2,1H3,(H,20,21,22)
InChIKeyFMEWQNACLWJGLJ-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.92
Rot. Bonds3

About 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 59363547) has the molecular formula C18H19IN4O and a molecular weight of 434.28 g/mol. Its IUPAC name is 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID59363547
Molecular FormulaC18H19IN4O
Molecular Weight434.28 g/mol
Exact Mass434.06
IUPAC Name5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(I)c3c(NC4CCOCC4)ncnc32)c1
InChIInChI=1S/C18H19IN4O/c1-12-3-2-4-14(9-12)23-10-15(19)16-17(20-11-21-18(16)23)22-13-5-7-24-8-6-13/h2-4,9-11,13H,5-8H2,1H3,(H,20,21,22)
InChIKeyFMEWQNACLWJGLJ-UHFFFAOYSA-N
XLogP3.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.92
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

5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241383
5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241294
N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 59363572
7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241291
2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 70877063
5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241689
5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241474
7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46240646
N-cyclohexyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866420
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 42606657
N-cyclopentyl-1-(3-methylphenyl)imidazol-2-amine
CID 106560185
2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
CID 53239093

Frequently Asked Questions

What is the IUPAC name of 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 59363547) is 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(I)c3c(NC4CCOCC4)ncnc32)c1.
What is the InChIKey of 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FMEWQNACLWJGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4O/c1-12-3-2-4-14(9-12)23-10-15(19)16-17(20-11-21-18(16)23)22-13-5-7-24-8-6-13/h2-4,9-11,13H,5-8H2,1H3,(H,20,21,22).
What are the key properties of 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 434.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59363547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).