4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine

C20H13ClIN5 — CID 86668881

IUPAC4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2c1c(I)cn2Cc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H13ClIN5/c21-19-18-14(22)10-26(20(18)24-12-23-19)11-17-25-15-8-4-5-9-16(15)27(17)13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyLNLZWVJBHNLZEB-UHFFFAOYSA-N
MW485.72 g/mol
LogP5.08
Rot. Bonds3

About 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine

4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 86668881) has the molecular formula C20H13ClIN5 and a molecular weight of 485.72 g/mol. Its IUPAC name is 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine
PubChem CID86668881
Molecular FormulaC20H13ClIN5
Molecular Weight485.72 g/mol
Exact Mass484.99
IUPAC Name4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2c1c(I)cn2Cc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H13ClIN5/c21-19-18-14(22)10-26(20(18)24-12-23-19)11-17-25-15-8-4-5-9-16(15)27(17)13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyLNLZWVJBHNLZEB-UHFFFAOYSA-N
XLogP5.08
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine 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 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine (CID 86668881) is 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine is Clc1ncnc2c1c(I)cn2Cc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is LNLZWVJBHNLZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClIN5/c21-19-18-14(22)10-26(20(18)24-12-23-19)11-17-25-15-8-4-5-9-16(15)27(17)13-6-2-1-3-7-13/h1-10,12H,11H2.
What are the key properties of 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine?
4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 485.72 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-7-[(1-phenylbenzimidazol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 86668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).