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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Related Compounds

1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methyl-N-[(4-methyl-3-pyridinyl)methyl]azetidin-3-amine
CID 175650004
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine
CID 172892183
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-N-methylazetidin-3-amine
CID 172892030
N-[(5-bromo-3-pyridinyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 113240627
4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 172881588
4-(4,4-difluoropiperidin-1-yl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine
CID 172891083
3-bromo-5-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyridine
CID 144555247
4-(4,4-difluoropiperidin-1-yl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 172881564
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
N-[(5-bromo-3-pyridinyl)methyl]-N-propylcyclopropanamine
CID 115611852
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(pyrimidin-5-ylmethyl)azetidin-3-amine
CID 126922877
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-2,3-dihydro-1H-indazole
CID 130372452

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).