5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine

C17H15ClN4O — CID 58221351

IUPAC5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
SMILESC#Cc1ccc2c(c1)c(-c1nc(N)ncc1Cl)cn2CCOC
InChIInChI=1S/C17H15ClN4O/c1-3-11-4-5-15-12(8-11)13(10-22(15)6-7-23-2)16-14(18)9-20-17(19)21-16/h1,4-5,8-10H,6-7H2,2H3,(H2,19,20,21)
InChIKeySLYIDFIQQJXDIP-UHFFFAOYSA-N
MW326.79 g/mol
LogP2.96
Rot. Bonds4

About 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine

5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine (PubChem CID 58221351) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
PubChem CID58221351
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
SMILESC#Cc1ccc2c(c1)c(-c1nc(N)ncc1Cl)cn2CCOC
InChIInChI=1S/C17H15ClN4O/c1-3-11-4-5-15-12(8-11)13(10-22(15)6-7-23-2)16-14(18)9-20-17(19)21-16/h1,4-5,8-10H,6-7H2,2H3,(H2,19,20,21)
InChIKeySLYIDFIQQJXDIP-UHFFFAOYSA-N
XLogP2.96
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine 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 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine (CID 58221351) is 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine is C#Cc1ccc2c(c1)c(-c1nc(N)ncc1Cl)cn2CCOC.
What is the InChIKey of 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
The InChIKey is SLYIDFIQQJXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-3-11-4-5-15-12(8-11)13(10-22(15)6-7-23-2)16-14(18)9-20-17(19)21-16/h1,4-5,8-10H,6-7H2,2H3,(H2,19,20,21).
What are the key properties of 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine has a molecular weight of 326.79 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-ethynyl-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58221351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).