2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one

C18H18ClN5OS — CID 138713411

IUPAC2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(Cl)nc3n(C3CC3)c2=O)cc1
InChIInChI=1S/C18H18ClN5OS/c1-2-26-13-7-3-11(4-8-13)9-20-15-17(25)24(12-5-6-12)16-14(22-15)10-21-18(19)23-16/h3-4,7-8,10,12H,2,5-6,9H2,1H3,(H,20,22)
InChIKeyGZQXLTKDZJCQRW-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.90
Rot. Bonds6

About 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one

2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one (PubChem CID 138713411) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one
PubChem CID138713411
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(Cl)nc3n(C3CC3)c2=O)cc1
InChIInChI=1S/C18H18ClN5OS/c1-2-26-13-7-3-11(4-8-13)9-20-15-17(25)24(12-5-6-12)16-14(22-15)10-21-18(19)23-16/h3-4,7-8,10,12H,2,5-6,9H2,1H3,(H,20,22)
InChIKeyGZQXLTKDZJCQRW-UHFFFAOYSA-N
XLogP3.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one 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-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one?
The IUPAC name of 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one (CID 138713411) is 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one is CCSc1ccc(CNc2nc3cnc(Cl)nc3n(C3CC3)c2=O)cc1.
What is the InChIKey of 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one?
The InChIKey is GZQXLTKDZJCQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-2-26-13-7-3-11(4-8-13)9-20-15-17(25)24(12-5-6-12)16-14(22-15)10-21-18(19)23-16/h3-4,7-8,10,12H,2,5-6,9H2,1H3,(H,20,22).
What are the key properties of 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one?
2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one has a molecular weight of 387.90 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-cyclopropyl-6-[(4-ethylsulfanylphenyl)methylamino]pteridin-7-one is sourced from PubChem (CID 138713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).