3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine

C13H18ClFN4O — CID 139405533

IUPAC3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine
SMILESC[C@H]1CN(C2COC2)CCN1c1cc(N)c(Cl)c(F)n1
InChIInChI=1S/C13H18ClFN4O/c1-8-5-18(9-6-20-7-9)2-3-19(8)11-4-10(16)12(14)13(15)17-11/h4,8-9H,2-3,5-7H2,1H3,(H2,16,17)/t8-/m0/s1
InChIKeyKXPPNGRYKVTXDG-QMMMGPOBSA-N
MW300.77 g/mol
LogP1.37
Rot. Bonds2

About 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine

3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine (PubChem CID 139405533) has the molecular formula C13H18ClFN4O and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine
PubChem CID139405533
Molecular FormulaC13H18ClFN4O
Molecular Weight300.77 g/mol
Exact Mass300.12
IUPAC Name3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine
SMILESC[C@H]1CN(C2COC2)CCN1c1cc(N)c(Cl)c(F)n1
InChIInChI=1S/C13H18ClFN4O/c1-8-5-18(9-6-20-7-9)2-3-19(8)11-4-10(16)12(14)13(15)17-11/h4,8-9H,2-3,5-7H2,1H3,(H2,16,17)/t8-/m0/s1
InChIKeyKXPPNGRYKVTXDG-QMMMGPOBSA-N
XLogP1.37
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
CID 139405504
3-chloro-2-fluoro-6-[4-(2-methoxyethyl)-2-methylpiperazin-1-yl]pyridin-4-amine
CID 139391098
1-(3-bromophenyl)-2-methyl-4-(oxetan-3-yl)piperazine
CID 170087545
[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid
CID 155227649
1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine
CID 155227612
4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridazine
CID 155030573
2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 102716047
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820813
5-bromo-1,6-dimethyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 164749391
4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 116736108
3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-amine
CID 118365613
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine?
The IUPAC name of 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine (CID 139405533) is 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine.
What is the SMILES notation for 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine?
The canonical SMILES for 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine is C[C@H]1CN(C2COC2)CCN1c1cc(N)c(Cl)c(F)n1.
What is the InChIKey of 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine?
The InChIKey is KXPPNGRYKVTXDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18ClFN4O/c1-8-5-18(9-6-20-7-9)2-3-19(8)11-4-10(16)12(14)13(15)17-11/h4,8-9H,2-3,5-7H2,1H3,(H2,16,17)/t8-/m0/s1.
What are the key properties of 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine?
3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine has a molecular weight of 300.77 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine is sourced from PubChem (CID 139405533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).