N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride

C21H34Cl3N5O — CID 45265621

IUPACN-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(CCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N5O.3ClH/c27-19(24-21-13-16-10-17(14-21)12-18(11-16)15-21)2-5-25-6-8-26(9-7-25)20-22-3-1-4-23-20;;;/h1,3-4,16-18H,2,5-15H2,(H,24,27);3*1H
InChIKeyGHNKGZZAYDVBNA-UHFFFAOYSA-N
MW478.90 g/mol
LogP3.34
Rot. Bonds5

About N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride

N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride (PubChem CID 45265621) has the molecular formula C21H34Cl3N5O and a molecular weight of 478.90 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride
PubChem CID45265621
Molecular FormulaC21H34Cl3N5O
Molecular Weight478.90 g/mol
Exact Mass477.18
IUPAC NameN-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(CCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N5O.3ClH/c27-19(24-21-13-16-10-17(14-21)12-18(11-16)15-21)2-5-25-6-8-26(9-7-25)20-22-3-1-4-23-20;;;/h1,3-4,16-18H,2,5-15H2,(H,24,27);3*1H
InChIKeyGHNKGZZAYDVBNA-UHFFFAOYSA-N
XLogP3.34
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride?
The IUPAC name of N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride (CID 45265621) is N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride.
What is the SMILES notation for N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride?
The canonical SMILES for N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride is Cl.Cl.Cl.O=C(CCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride?
The InChIKey is GHNKGZZAYDVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.3ClH/c27-19(24-21-13-16-10-17(14-21)12-18(11-16)15-21)2-5-25-6-8-26(9-7-25)20-22-3-1-4-23-20;;;/h1,3-4,16-18H,2,5-15H2,(H,24,27);3*1H.
What are the key properties of N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride?
N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride has a molecular weight of 478.90 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide;trihydrochloride is sourced from PubChem (CID 45265621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).