2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

C21H24BN7O — CID 174043317

IUPAC2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CC=BC(C)C(C)C1)C(=O)N2C
InChIInChI=1S/C21H24BN7O/c1-12-7-17-24-11-25-29(17)10-15(12)26-20-23-9-16-18(27-20)21(19(30)28(16)4)5-6-22-14(3)13(2)8-21/h6-7,9-11,13-14H,5,8H2,1-4H3,(H,23,26,27)
InChIKeyRYNPZUHAMILNCB-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.53
Rot. Bonds2

About 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (PubChem CID 174043317) has the molecular formula C21H24BN7O and a molecular weight of 401.28 g/mol. Its IUPAC name is 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
PubChem CID174043317
Molecular FormulaC21H24BN7O
Molecular Weight401.28 g/mol
Exact Mass401.21
IUPAC Name2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CC=BC(C)C(C)C1)C(=O)N2C
InChIInChI=1S/C21H24BN7O/c1-12-7-17-24-11-25-29(17)10-15(12)26-20-23-9-16-18(27-20)21(19(30)28(16)4)5-6-22-14(3)13(2)8-21/h6-7,9-11,13-14H,5,8H2,1-4H3,(H,23,26,27)
InChIKeyRYNPZUHAMILNCB-UHFFFAOYSA-N
XLogP2.53
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one with MolForge

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Related Compounds

5'-methyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362920
8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 177194134
5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine
CID 167163686
5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)spiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]-2-amine
CID 164568765
8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 176845867
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(2-oxospiro[3.3]heptan-6-yl)purin-8-one
CID 172691208
5-methyl-8-(3-methylmorpholin-4-yl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[3,2-d]pyrimidin-6-one
CID 168999320
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxo-1-adamantyl)purin-8-one
CID 156571209
2-[5,8-dimethyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-purino[9,8-a]imidazol-8-yl]ethanol
CID 164568783
9-(4-methoxy-1-tricyclo[3.3.1.03,7]nonanyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156571299
9-(3-hydroxy-3-methylcyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576424
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxaspiro[2.5]octan-7-yl)purin-8-one
CID 164544811

Frequently Asked Questions

What is the IUPAC name of 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The IUPAC name of 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (CID 174043317) is 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.
What is the SMILES notation for 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The canonical SMILES for 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CC=BC(C)C(C)C1)C(=O)N2C.
What is the InChIKey of 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The InChIKey is RYNPZUHAMILNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN7O/c1-12-7-17-24-11-25-29(17)10-15(12)26-20-23-9-16-18(27-20)21(19(30)28(16)4)5-6-22-14(3)13(2)8-21/h6-7,9-11,13-14H,5,8H2,1-4H3,(H,23,26,27).
What are the key properties of 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one has a molecular weight of 401.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 174043317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).