N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine

C19H23BrF2N6 — CID 172892544

IUPACN-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine
SMILESCN(Cc1cncc(Br)c1)C1CN(c2cc(N3CCC(F)(F)CC3)ncn2)C1
InChIInChI=1S/C19H23BrF2N6/c1-26(10-14-6-15(20)9-23-8-14)16-11-28(12-16)18-7-17(24-13-25-18)27-4-2-19(21,22)3-5-27/h6-9,13,16H,2-5,10-12H2,1H3
InChIKeyNXPTZHSFXWALQR-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.19
Rot. Bonds5

About N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine

N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine (PubChem CID 172892544) has the molecular formula C19H23BrF2N6 and a molecular weight of 453.34 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine
PubChem CID172892544
Molecular FormulaC19H23BrF2N6
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine
SMILESCN(Cc1cncc(Br)c1)C1CN(c2cc(N3CCC(F)(F)CC3)ncn2)C1
InChIInChI=1S/C19H23BrF2N6/c1-26(10-14-6-15(20)9-23-8-14)16-11-28(12-16)18-7-17(24-13-25-18)27-4-2-19(21,22)3-5-27/h6-9,13,16H,2-5,10-12H2,1H3
InChIKeyNXPTZHSFXWALQR-UHFFFAOYSA-N
XLogP3.19
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine (CID 172892544) is N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine is CN(Cc1cncc(Br)c1)C1CN(c2cc(N3CCC(F)(F)CC3)ncn2)C1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine?
The InChIKey is NXPTZHSFXWALQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N6/c1-26(10-14-6-15(20)9-23-8-14)16-11-28(12-16)18-7-17(24-13-25-18)27-4-2-19(21,22)3-5-27/h6-9,13,16H,2-5,10-12H2,1H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine?
N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine has a molecular weight of 453.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine is sourced from PubChem (CID 172892544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).