N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C17H26N8O — CID 91762926

IUPACN-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCNc1ncc(CN(C)Cc2nnc(C3CC(NC(C)=O)C3)n2C)cn1
InChIInChI=1S/C17H26N8O/c1-11(26)21-14-5-13(6-14)16-23-22-15(25(16)4)10-24(3)9-12-7-19-17(18-2)20-8-12/h7-8,13-14H,5-6,9-10H2,1-4H3,(H,21,26)(H,18,19,20)
InChIKeyDDECGMJBBQNBGD-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.66
Rot. Bonds7

About N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide

N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91762926) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91762926
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC NameN-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCNc1ncc(CN(C)Cc2nnc(C3CC(NC(C)=O)C3)n2C)cn1
InChIInChI=1S/C17H26N8O/c1-11(26)21-14-5-13(6-14)16-23-22-15(25(16)4)10-24(3)9-12-7-19-17(18-2)20-8-12/h7-8,13-14H,5-6,9-10H2,1-4H3,(H,21,26)(H,18,19,20)
InChIKeyDDECGMJBBQNBGD-UHFFFAOYSA-N
XLogP0.66
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91762926) is N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CNc1ncc(CN(C)Cc2nnc(C3CC(NC(C)=O)C3)n2C)cn1.
What is the InChIKey of N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is DDECGMJBBQNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O/c1-11(26)21-14-5-13(6-14)16-23-22-15(25(16)4)10-24(3)9-12-7-19-17(18-2)20-8-12/h7-8,13-14H,5-6,9-10H2,1-4H3,(H,21,26)(H,18,19,20).
What are the key properties of N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 358.45 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methyl-5-[[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91762926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).