N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide

C22H32FN5O — CID 59145001

IUPACN-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide
SMILESO=C(NCCCN1CCN(c2ncc(F)cn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32FN5O/c23-19-14-25-21(26-15-19)28-6-4-27(5-7-28)3-1-2-24-20(29)22-11-16-8-17(12-22)10-18(9-16)13-22/h14-18H,1-13H2,(H,24,29)
InChIKeyUWFDXWMYLFAFJR-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.46
Rot. Bonds6

About N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide

N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide (PubChem CID 59145001) has the molecular formula C22H32FN5O and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide
PubChem CID59145001
Molecular FormulaC22H32FN5O
Molecular Weight401.53 g/mol
Exact Mass401.26
IUPAC NameN-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide
SMILESO=C(NCCCN1CCN(c2ncc(F)cn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32FN5O/c23-19-14-25-21(26-15-19)28-6-4-27(5-7-28)3-1-2-24-20(29)22-11-16-8-17(12-22)10-18(9-16)13-22/h14-18H,1-13H2,(H,24,29)
InChIKeyUWFDXWMYLFAFJR-UHFFFAOYSA-N
XLogP2.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.46
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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide (CID 59145001) is N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide is O=C(NCCCN1CCN(c2ncc(F)cn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide?
The InChIKey is UWFDXWMYLFAFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O/c23-19-14-25-21(26-15-19)28-6-4-27(5-7-28)3-1-2-24-20(29)22-11-16-8-17(12-22)10-18(9-16)13-22/h14-18H,1-13H2,(H,24,29).
What are the key properties of N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide?
N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 59145001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).