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

C22H29FN4O — CID 56895485

IUPAC5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESFc1ccccc1CC1CCN(Cc2cnc(NCC3CCCO3)nc2)CC1
InChIInChI=1S/C22H29FN4O/c23-21-6-2-1-4-19(21)12-17-7-9-27(10-8-17)16-18-13-24-22(25-14-18)26-15-20-5-3-11-28-20/h1-2,4,6,13-14,17,20H,3,5,7-12,15-16H2,(H,24,25,26)
InChIKeyBTIISXWKHRDVKW-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.66
Rot. Bonds7

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

5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 56895485) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID56895485
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESFc1ccccc1CC1CCN(Cc2cnc(NCC3CCCO3)nc2)CC1
InChIInChI=1S/C22H29FN4O/c23-21-6-2-1-4-19(21)12-17-7-9-27(10-8-17)16-18-13-24-22(25-14-18)26-15-20-5-3-11-28-20/h1-2,4,6,13-14,17,20H,3,5,7-12,15-16H2,(H,24,25,26)
InChIKeyBTIISXWKHRDVKW-UHFFFAOYSA-N
XLogP3.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 56895485) is 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is Fc1ccccc1CC1CCN(Cc2cnc(NCC3CCCO3)nc2)CC1.
What is the InChIKey of 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is BTIISXWKHRDVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c23-21-6-2-1-4-19(21)12-17-7-9-27(10-8-17)16-18-13-24-22(25-14-18)26-15-20-5-3-11-28-20/h1-2,4,6,13-14,17,20H,3,5,7-12,15-16H2,(H,24,25,26).
What are the key properties of 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 384.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 56895485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).