methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate

C24H38ClN3O2 — CID 155689578

IUPACmethyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCn1ccc2c(Cl)nc(C)nc21
InChIInChI=1S/C24H38ClN3O2/c1-20-26-23(25)21-17-19-28(24(21)27-20)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(29)30-2/h17,19H,3-16,18H2,1-2H3
InChIKeyFRXOMMDYABVOGY-UHFFFAOYSA-N
MW436.04 g/mol
LogP7.03
Rot. Bonds16

About methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate

methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate (PubChem CID 155689578) has the molecular formula C24H38ClN3O2 and a molecular weight of 436.04 g/mol. Its IUPAC name is methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate.

Molecular Properties

Compound Namemethyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate
PubChem CID155689578
Molecular FormulaC24H38ClN3O2
Molecular Weight436.04 g/mol
Exact Mass435.27
IUPAC Namemethyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCn1ccc2c(Cl)nc(C)nc21
InChIInChI=1S/C24H38ClN3O2/c1-20-26-23(25)21-17-19-28(24(21)27-20)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(29)30-2/h17,19H,3-16,18H2,1-2H3
InChIKeyFRXOMMDYABVOGY-UHFFFAOYSA-N
XLogP7.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.04
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl tricosanedioate
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Frequently Asked Questions

What is the IUPAC name of methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate?
The IUPAC name of methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate (CID 155689578) is methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate.
What is the SMILES notation for methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate?
The canonical SMILES for methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate is COC(=O)CCCCCCCCCCCCCCCn1ccc2c(Cl)nc(C)nc21.
What is the InChIKey of methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate?
The InChIKey is FRXOMMDYABVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClN3O2/c1-20-26-23(25)21-17-19-28(24(21)27-20)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(29)30-2/h17,19H,3-16,18H2,1-2H3.
What are the key properties of methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate?
methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate has a molecular weight of 436.04 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate is sourced from PubChem (CID 155689578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).