N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride

C22H35Cl2N5O — CID 45265369

IUPACN-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride
SMILESCN(CCN1CCN(c2ncccn2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/C22H33N5O.2ClH/c1-25(20(28)22-14-17-11-18(15-22)13-19(12-17)16-22)5-6-26-7-9-27(10-8-26)21-23-3-2-4-24-21;;/h2-4,17-19H,5-16H2,1H3;2*1H
InChIKeyFPJGRKGEQUJCHL-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.12
Rot. Bonds5

About N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride

N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45265369) has the molecular formula C22H35Cl2N5O and a molecular weight of 456.46 g/mol. Its IUPAC name is N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45265369
Molecular FormulaC22H35Cl2N5O
Molecular Weight456.46 g/mol
Exact Mass455.22
IUPAC NameN-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride
SMILESCN(CCN1CCN(c2ncccn2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/C22H33N5O.2ClH/c1-25(20(28)22-14-17-11-18(15-22)13-19(12-17)16-22)5-6-26-7-9-27(10-8-26)21-23-3-2-4-24-21;;/h2-4,17-19H,5-16H2,1H3;2*1H
InChIKeyFPJGRKGEQUJCHL-UHFFFAOYSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride (CID 45265369) is N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride is CN(CCN1CCN(c2ncccn2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2.Cl.Cl.
What is the InChIKey of N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is FPJGRKGEQUJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.2ClH/c1-25(20(28)22-14-17-11-18(15-22)13-19(12-17)16-22)5-6-26-7-9-27(10-8-26)21-23-3-2-4-24-21;;/h2-4,17-19H,5-16H2,1H3;2*1H.
What are the key properties of N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride?
N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 456.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45265369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).