2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C21H20N6OS — CID 176918875

IUPAC2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)N(C1CCSC1)C(=O)C21CC1
InChIInChI=1S/C21H20N6OS/c1-12-8-16-17(23-6-5-22-16)9-15(12)25-20-24-10-14-18(26-20)27(13-2-7-29-11-13)19(28)21(14)3-4-21/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,24,25,26)
InChIKeyWXMGSRCQJQNDET-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.36
Rot. Bonds3

About 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 176918875) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID176918875
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCc1cc2nccnc2cc1Nc1ncc2c(n1)N(C1CCSC1)C(=O)C21CC1
InChIInChI=1S/C21H20N6OS/c1-12-8-16-17(23-6-5-22-16)9-15(12)25-20-24-10-14-18(26-20)27(13-2-7-29-11-13)19(28)21(14)3-4-21/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,24,25,26)
InChIKeyWXMGSRCQJQNDET-UHFFFAOYSA-N
XLogP3.36
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-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'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The IUPAC name of 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 176918875) is 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.
What is the SMILES notation for 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The canonical SMILES for 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is Cc1cc2nccnc2cc1Nc1ncc2c(n1)N(C1CCSC1)C(=O)C21CC1.
What is the InChIKey of 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The InChIKey is WXMGSRCQJQNDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-12-8-16-17(23-6-5-22-16)9-15(12)25-20-24-10-14-18(26-20)27(13-2-7-29-11-13)19(28)21(14)3-4-21/h5-6,8-10,13H,2-4,7,11H2,1H3,(H,24,25,26).
What are the key properties of 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 404.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(7-methylquinoxalin-6-yl)amino]-7'-(thiolan-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 176918875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).