[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid

C12H16ClFN4O2 — CID 155227649

IUPAC[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid
SMILESCC1CN(C)CCN1c1cc(NC(=O)O)c(Cl)c(F)n1
InChIInChI=1S/C12H16ClFN4O2/c1-7-6-17(2)3-4-18(7)9-5-8(15-12(19)20)10(13)11(14)16-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyPNKSWEBUIFZXOV-UHFFFAOYSA-N
MW302.74 g/mol
LogP2.10
Rot. Bonds2

About [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid

[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid (PubChem CID 155227649) has the molecular formula C12H16ClFN4O2 and a molecular weight of 302.74 g/mol. Its IUPAC name is [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid
PubChem CID155227649
Molecular FormulaC12H16ClFN4O2
Molecular Weight302.74 g/mol
Exact Mass302.09
IUPAC Name[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid
SMILESCC1CN(C)CCN1c1cc(NC(=O)O)c(Cl)c(F)n1
InChIInChI=1S/C12H16ClFN4O2/c1-7-6-17(2)3-4-18(7)9-5-8(15-12(19)20)10(13)11(14)16-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyPNKSWEBUIFZXOV-UHFFFAOYSA-N
XLogP2.10
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222468
3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide
CID 155222792
4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide
CID 167216403
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4,6-trimethylpiperazine
CID 139405266
N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224380
5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
CID 172875307
N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170225687
(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine
CID 139405262
4-(2,4-dimethylpiperazin-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 114087919
3-chloro-6-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
CID 139405504
1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine
CID 155227612

Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid?
The IUPAC name of [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid (CID 155227649) is [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid.
What is the SMILES notation for [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid?
The canonical SMILES for [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid is CC1CN(C)CCN1c1cc(NC(=O)O)c(Cl)c(F)n1.
What is the InChIKey of [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid?
The InChIKey is PNKSWEBUIFZXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O2/c1-7-6-17(2)3-4-18(7)9-5-8(15-12(19)20)10(13)11(14)16-9/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid?
[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid has a molecular weight of 302.74 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid is sourced from PubChem (CID 155227649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).