methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate

C17H19Cl2IN4O3 — CID 91423674

IUPACmethyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate
SMILESCOC(=O)C(N)(C(=O)CCl)C1CCC(n2cc(I)c3c(Cl)ncnc32)CC1
InChIInChI=1S/C17H19Cl2IN4O3/c1-27-16(26)17(21,12(25)6-18)9-2-4-10(5-3-9)24-7-11(20)13-14(19)22-8-23-15(13)24/h7-10H,2-6,21H2,1H3
InChIKeyIUDFOMPFENBWTL-UHFFFAOYSA-N
MW525.17 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate

methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate (PubChem CID 91423674) has the molecular formula C17H19Cl2IN4O3 and a molecular weight of 525.17 g/mol. Its IUPAC name is methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate
PubChem CID91423674
Molecular FormulaC17H19Cl2IN4O3
Molecular Weight525.17 g/mol
Exact Mass523.99
IUPAC Namemethyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate
SMILESCOC(=O)C(N)(C(=O)CCl)C1CCC(n2cc(I)c3c(Cl)ncnc32)CC1
InChIInChI=1S/C17H19Cl2IN4O3/c1-27-16(26)17(21,12(25)6-18)9-2-4-10(5-3-9)24-7-11(20)13-14(19)22-8-23-15(13)24/h7-10H,2-6,21H2,1H3
InChIKeyIUDFOMPFENBWTL-UHFFFAOYSA-N
XLogP3.10
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate?
The IUPAC name of methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate (CID 91423674) is methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate is COC(=O)C(N)(C(=O)CCl)C1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.
What is the InChIKey of methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate?
The InChIKey is IUDFOMPFENBWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2IN4O3/c1-27-16(26)17(21,12(25)6-18)9-2-4-10(5-3-9)24-7-11(20)13-14(19)22-8-23-15(13)24/h7-10H,2-6,21H2,1H3.
What are the key properties of methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate?
methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate has a molecular weight of 525.17 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-chloro-2-[4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-3-oxobutanoate is sourced from PubChem (CID 91423674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).