2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide

C27H36ClIN6O3 — CID 156729477

IUPAC2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
SMILESCCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCCCI4CC(C)C)ncc3Cl)ccc21
InChIInChI=1S/C27H36ClIN6O3/c1-5-11-34-22-9-8-20(13-19(22)14-23(26(34)37)38-17-24(36)30-4)32-25-21(28)16-31-27(33-25)35-12-7-6-10-29(35)15-18(2)3/h8-9,13-14,16,18H,5-7,10-12,15,17H2,1-4H3,(H,30,36)(H,31,32,33)
InChIKeyYOBFPFNURWGQCN-UHFFFAOYSA-N
MW654.98 g/mol
LogP5.40
Rot. Bonds10

About 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 156729477) has the molecular formula C27H36ClIN6O3 and a molecular weight of 654.98 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
PubChem CID156729477
Molecular FormulaC27H36ClIN6O3
Molecular Weight654.98 g/mol
Exact Mass654.16
IUPAC Name2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
SMILESCCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCCCI4CC(C)C)ncc3Cl)ccc21
InChIInChI=1S/C27H36ClIN6O3/c1-5-11-34-22-9-8-20(13-19(22)14-23(26(34)37)38-17-24(36)30-4)32-25-21(28)16-31-27(33-25)35-12-7-6-10-29(35)15-18(2)3/h8-9,13-14,16,18H,5-7,10-12,15,17H2,1-4H3,(H,30,36)(H,31,32,33)
InChIKeyYOBFPFNURWGQCN-UHFFFAOYSA-N
XLogP5.40
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide 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 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide (CID 156729477) is 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide is CCCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCCCI4CC(C)C)ncc3Cl)ccc21.
What is the InChIKey of 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is YOBFPFNURWGQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClIN6O3/c1-5-11-34-22-9-8-20(13-19(22)14-23(26(34)37)38-17-24(36)30-4)32-25-21(28)16-31-27(33-25)35-12-7-6-10-29(35)15-18(2)3/h8-9,13-14,16,18H,5-7,10-12,15,17H2,1-4H3,(H,30,36)(H,31,32,33).
What are the key properties of 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 654.98 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[1-(2-methylpropyl)-1λ3,2-iodazinan-2-yl]pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 156729477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).