N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C21H34N6O — CID 134700639

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2C1
InChIInChI=1S/C21H34N6O/c1-24(2)18-11-16-13-19(14-17(16)12-18)25(3)20(28)15-26-7-9-27(10-8-26)21-22-5-4-6-23-21/h4-6,16-19H,7-15H2,1-3H3/t16-,17+,18?,19?
InChIKeyLCNJGOHNXSDBQN-LPOKXYRGSA-N
MW386.54 g/mol
LogP1.18
Rot. Bonds5

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 134700639) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID134700639
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2C1
InChIInChI=1S/C21H34N6O/c1-24(2)18-11-16-13-19(14-17(16)12-18)25(3)20(28)15-26-7-9-27(10-8-26)21-22-5-4-6-23-21/h4-6,16-19H,7-15H2,1-3H3/t16-,17+,18?,19?
InChIKeyLCNJGOHNXSDBQN-LPOKXYRGSA-N
XLogP1.18
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 134704443
N-cyclohexyl-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 78782354
N-(3-aminopropyl)-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 43253640
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
N,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;oxalic acid
CID 651792
N-methyl-N-(4-methylcyclohexyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 78808128
N-cyclohexyl-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-N-methylacetamide
CID 47528353
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 90647609
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570181
N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 8595309
N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 27104437

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 134700639) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is LCNJGOHNXSDBQN-LPOKXYRGSA-N. The full InChI is InChI=1S/C21H34N6O/c1-24(2)18-11-16-13-19(14-17(16)12-18)25(3)20(28)15-26-7-9-27(10-8-26)21-22-5-4-6-23-21/h4-6,16-19H,7-15H2,1-3H3/t16-,17+,18?,19?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 386.54 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 134700639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).