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

C19H26N6O — CID 70708993

IUPACcyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCc1cc(C)nc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1
InChIInChI=1S/C19H26N6O/c1-13-9-14(2)22-19(21-13)20-11-16-10-17-12-24(7-4-8-25(17)23-16)18(26)15-5-3-6-15/h9-10,15H,3-8,11-12H2,1-2H3,(H,20,21,22)
InChIKeyVMYLGGSBWWCELU-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.43
Rot. Bonds4

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

cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 70708993) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID70708993
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Namecyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCc1cc(C)nc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1
InChIInChI=1S/C19H26N6O/c1-13-9-14(2)22-19(21-13)20-11-16-10-17-12-24(7-4-8-25(17)23-16)18(26)15-5-3-6-15/h9-10,15H,3-8,11-12H2,1-2H3,(H,20,21,22)
InChIKeyVMYLGGSBWWCELU-UHFFFAOYSA-N
XLogP2.43
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 70708993) is cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-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-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is Cc1cc(C)nc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1.
What is the InChIKey of cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is VMYLGGSBWWCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-13-9-14(2)22-19(21-13)20-11-16-10-17-12-24(7-4-8-25(17)23-16)18(26)15-5-3-6-15/h9-10,15H,3-8,11-12H2,1-2H3,(H,20,21,22).
What are the key properties of cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 354.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 70708993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).