N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

C20H28N6O — CID 70705872

IUPACN-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESCCc1ncc(CN2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cn1
InChIInChI=1S/C20H28N6O/c1-2-19-21-10-15(11-22-19)13-25-7-4-8-26-18(14-25)9-17(24-26)12-23-20(27)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,23,27)
InChIKeyLSYPYRBSVDRARJ-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.06
Rot. Bonds6

About N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 70705872) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID70705872
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESCCc1ncc(CN2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cn1
InChIInChI=1S/C20H28N6O/c1-2-19-21-10-15(11-22-19)13-25-7-4-8-26-18(14-25)9-17(24-26)12-23-20(27)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,23,27)
InChIKeyLSYPYRBSVDRARJ-UHFFFAOYSA-N
XLogP2.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (CID 70705872) is N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is CCc1ncc(CN2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cn1.
What is the InChIKey of N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is LSYPYRBSVDRARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-2-19-21-10-15(11-22-19)13-25-7-4-8-26-18(14-25)9-17(24-26)12-23-20(27)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,23,27).
What are the key properties of N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-ethylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 70705872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).