2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide

C20H32N8O2 — CID 144864037

IUPAC2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide
SMILESCOc1nccc(N2CCC(N(C)C(=O)CN3CCCC3C/N=C/N=C/N)CC2)n1
InChIInChI=1S/C20H32N8O2/c1-26(19(29)13-28-9-3-4-17(28)12-22-15-23-14-21)16-6-10-27(11-7-16)18-5-8-24-20(25-18)30-2/h5,8,14-17H,3-4,6-7,9-13H2,1-2H3,(H2,21,22,23)
InChIKeyNUHXWYIGSPUYAW-UHFFFAOYSA-N
MW416.53 g/mol
LogP0.39
Rot. Bonds8

About 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide

2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide (PubChem CID 144864037) has the molecular formula C20H32N8O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide
PubChem CID144864037
Molecular FormulaC20H32N8O2
Molecular Weight416.53 g/mol
Exact Mass416.26
IUPAC Name2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide
SMILESCOc1nccc(N2CCC(N(C)C(=O)CN3CCCC3C/N=C/N=C/N)CC2)n1
InChIInChI=1S/C20H32N8O2/c1-26(19(29)13-28-9-3-4-17(28)12-22-15-23-14-21)16-6-10-27(11-7-16)18-5-8-24-20(25-18)30-2/h5,8,14-17H,3-4,6-7,9-13H2,1-2H3,(H2,21,22,23)
InChIKeyNUHXWYIGSPUYAW-UHFFFAOYSA-N
XLogP0.39
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide (CID 144864037) is 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide is COc1nccc(N2CCC(N(C)C(=O)CN3CCCC3C/N=C/N=C/N)CC2)n1.
What is the InChIKey of 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is NUHXWYIGSPUYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O2/c1-26(19(29)13-28-9-3-4-17(28)12-22-15-23-14-21)16-6-10-27(11-7-16)18-5-8-24-20(25-18)30-2/h5,8,14-17H,3-4,6-7,9-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide?
2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 416.53 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 144864037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).