5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

C21H28FN5O — CID 56899832

IUPAC5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESFc1cccc(CN2CCN(Cc3cnc(NCC4CCCO4)nc3)CC2)c1
InChIInChI=1S/C21H28FN5O/c22-19-4-1-3-17(11-19)15-26-6-8-27(9-7-26)16-18-12-23-21(24-13-18)25-14-20-5-2-10-28-20/h1,3-4,11-13,20H,2,5-10,14-16H2,(H,23,24,25)
InChIKeyAKPZYGZSTYPJSP-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.52
Rot. Bonds7

About 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 56899832) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID56899832
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESFc1cccc(CN2CCN(Cc3cnc(NCC4CCCO4)nc3)CC2)c1
InChIInChI=1S/C21H28FN5O/c22-19-4-1-3-17(11-19)15-26-6-8-27(9-7-26)16-18-12-23-21(24-13-18)25-14-20-5-2-10-28-20/h1,3-4,11-13,20H,2,5-10,14-16H2,(H,23,24,25)
InChIKeyAKPZYGZSTYPJSP-UHFFFAOYSA-N
XLogP2.52
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 56899832) is 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is Fc1cccc(CN2CCN(Cc3cnc(NCC4CCCO4)nc3)CC2)c1.
What is the InChIKey of 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is AKPZYGZSTYPJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c22-19-4-1-3-17(11-19)15-26-6-8-27(9-7-26)16-18-12-23-21(24-13-18)25-14-20-5-2-10-28-20/h1,3-4,11-13,20H,2,5-10,14-16H2,(H,23,24,25).
What are the key properties of 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 385.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 56899832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).