5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide

C19H24ClFN6O2 — CID 88569782

IUPAC5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(Cl)c(C(C)(C)O)nc3C(N)=O)cc2F)CC1
InChIInChI=1S/C19H24ClFN6O2/c1-19(2,29)15-16(20)25-18(14(24-15)17(22)28)23-11-4-5-13(12(21)10-11)27-8-6-26(3)7-9-27/h4-5,10,29H,6-9H2,1-3H3,(H2,22,28)(H,23,25)
InChIKeyJHMXFWHVIQFRAF-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.09
Rot. Bonds5

About 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide

5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide (PubChem CID 88569782) has the molecular formula C19H24ClFN6O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide
PubChem CID88569782
Molecular FormulaC19H24ClFN6O2
Molecular Weight422.89 g/mol
Exact Mass422.16
IUPAC Name5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(Cl)c(C(C)(C)O)nc3C(N)=O)cc2F)CC1
InChIInChI=1S/C19H24ClFN6O2/c1-19(2,29)15-16(20)25-18(14(24-15)17(22)28)23-11-4-5-13(12(21)10-11)27-8-6-26(3)7-9-27/h4-5,10,29H,6-9H2,1-3H3,(H2,22,28)(H,23,25)
InChIKeyJHMXFWHVIQFRAF-UHFFFAOYSA-N
XLogP2.09
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779
5-chloro-6-ethyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 87092141
5-chloro-6-(2-hydroxypropan-2-yl)-3-[4-(4-methylpyrazin-1-yl)anilino]pyrazine-2-carboxamide
CID 86662052
5-chloro-6-ethyl-3-[3-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88571970
5-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
CID 88569768
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643
5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88572016
3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(2-hydroxycyclopentyl)amino]-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769075
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769316
4-[8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]benzamide
CID 59023095

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide (CID 88569782) is 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide is CN1CCN(c2ccc(Nc3nc(Cl)c(C(C)(C)O)nc3C(N)=O)cc2F)CC1.
What is the InChIKey of 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide?
The InChIKey is JHMXFWHVIQFRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN6O2/c1-19(2,29)15-16(20)25-18(14(24-15)17(22)28)23-11-4-5-13(12(21)10-11)27-8-6-26(3)7-9-27/h4-5,10,29H,6-9H2,1-3H3,(H2,22,28)(H,23,25).
What are the key properties of 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide?
5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 88569782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).