N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine

C24H33FN4O — CID 126539735

IUPACN-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine
SMILESCC1(C)CC(CNc2ncccc2F)(N2CCN(Cc3ccccc3)CC2)CCO1
InChIInChI=1S/C24H33FN4O/c1-23(2)18-24(10-16-30-23,19-27-22-21(25)9-6-11-26-22)29-14-12-28(13-15-29)17-20-7-4-3-5-8-20/h3-9,11H,10,12-19H2,1-2H3,(H,26,27)
InChIKeyHUSMZRNAQOCIJA-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.78
Rot. Bonds6

About N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine

N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine (PubChem CID 126539735) has the molecular formula C24H33FN4O and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine
PubChem CID126539735
Molecular FormulaC24H33FN4O
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine
SMILESCC1(C)CC(CNc2ncccc2F)(N2CCN(Cc3ccccc3)CC2)CCO1
InChIInChI=1S/C24H33FN4O/c1-23(2)18-24(10-16-30-23,19-27-22-21(25)9-6-11-26-22)29-14-12-28(13-15-29)17-20-7-4-3-5-8-20/h3-9,11H,10,12-19H2,1-2H3,(H,26,27)
InChIKeyHUSMZRNAQOCIJA-UHFFFAOYSA-N
XLogP3.78
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine (CID 126539735) is N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine is CC1(C)CC(CNc2ncccc2F)(N2CCN(Cc3ccccc3)CC2)CCO1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine?
The InChIKey is HUSMZRNAQOCIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O/c1-23(2)18-24(10-16-30-23,19-27-22-21(25)9-6-11-26-22)29-14-12-28(13-15-29)17-20-7-4-3-5-8-20/h3-9,11H,10,12-19H2,1-2H3,(H,26,27).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine?
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine has a molecular weight of 412.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 126539735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).