cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C18H24N6OS — CID 70757322

IUPACcyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCSc1nccc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1
InChIInChI=1S/C18H24N6OS/c1-26-18-19-7-6-16(21-18)20-11-14-10-15-12-23(8-3-9-24(15)22-14)17(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,19,20,21)
InChIKeyYLGKISWTPZURSQ-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.54
Rot. Bonds5

About cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 70757322) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID70757322
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Namecyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCSc1nccc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1
InChIInChI=1S/C18H24N6OS/c1-26-18-19-7-6-16(21-18)20-11-14-10-15-12-23(8-3-9-24(15)22-14)17(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,19,20,21)
InChIKeyYLGKISWTPZURSQ-UHFFFAOYSA-N
XLogP2.54
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 70757322) is cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is CSc1nccc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1.
What is the InChIKey of cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is YLGKISWTPZURSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-26-18-19-7-6-16(21-18)20-11-14-10-15-12-23(8-3-9-24(15)22-14)17(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,19,20,21).
What are the key properties of cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 372.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[[(2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 70757322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).