N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride

C22H35Cl2N5O — CID 45262368

IUPACN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O.2ClH/c28-20(22-14-17-11-18(15-22)13-19(12-17)16-22)23-5-2-6-26-7-9-27(10-8-26)21-24-3-1-4-25-21;;/h1,3-4,17-19H,2,5-16H2,(H,23,28);2*1H
InChIKeyRYRBRTQYUDVOMF-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.16
Rot. Bonds6

About N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45262368) has the molecular formula C22H35Cl2N5O and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45262368
Molecular FormulaC22H35Cl2N5O
Molecular Weight456.46 g/mol
Exact Mass455.22
IUPAC NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O.2ClH/c28-20(22-14-17-11-18(15-22)13-19(12-17)16-22)23-5-2-6-26-7-9-27(10-8-26)21-24-3-1-4-25-21;;/h1,3-4,17-19H,2,5-16H2,(H,23,28);2*1H
InChIKeyRYRBRTQYUDVOMF-UHFFFAOYSA-N
XLogP3.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride (CID 45262368) is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is RYRBRTQYUDVOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.2ClH/c28-20(22-14-17-11-18(15-22)13-19(12-17)16-22)23-5-2-6-26-7-9-27(10-8-26)21-24-3-1-4-25-21;;/h1,3-4,17-19H,2,5-16H2,(H,23,28);2*1H.
What are the key properties of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride?
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 456.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45262368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).