5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide

C27H28ClN5O — CID 88569575

IUPAC5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC4(C=Cc5ccccc54)CC3)c(C)c2)nc1Cl
InChIInChI=1S/C27H28ClN5O/c1-3-21-24(28)32-26(23(31-21)25(29)34)30-19-8-9-22(17(2)16-19)33-14-12-27(13-15-33)11-10-18-6-4-5-7-20(18)27/h4-11,16H,3,12-15H2,1-2H3,(H2,29,34)(H,30,32)
InChIKeyMMPZBYPLBWNKBL-UHFFFAOYSA-N
MW474.01 g/mol
LogP5.41
Rot. Bonds5

About 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide

5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide (PubChem CID 88569575) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide
PubChem CID88569575
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC4(C=Cc5ccccc54)CC3)c(C)c2)nc1Cl
InChIInChI=1S/C27H28ClN5O/c1-3-21-24(28)32-26(23(31-21)25(29)34)30-19-8-9-22(17(2)16-19)33-14-12-27(13-15-33)11-10-18-6-4-5-7-20(18)27/h4-11,16H,3,12-15H2,1-2H3,(H2,29,34)(H,30,32)
InChIKeyMMPZBYPLBWNKBL-UHFFFAOYSA-N
XLogP5.41
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 87092141
5-chloro-6-ethyl-3-(4-ethyl-3-methylanilino)pyrazine-2-carboxamide
CID 158947283
3-anilino-5-chloro-6-ethylpyrazine-2-carboxamide
CID 155756328
5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88572016
5-chloro-6-ethyl-3-[3-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88571970
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779
6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carboxamide
CID 66643654
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
5-chloro-6-ethyl-3-(2-methylsulfonylanilino)pyrazine-2-carboxamide
CID 88569686
6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide
CID 159644679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide (CID 88569575) is 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC4(C=Cc5ccccc54)CC3)c(C)c2)nc1Cl.
What is the InChIKey of 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide?
The InChIKey is MMPZBYPLBWNKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O/c1-3-21-24(28)32-26(23(31-21)25(29)34)30-19-8-9-22(17(2)16-19)33-14-12-27(13-15-33)11-10-18-6-4-5-7-20(18)27/h4-11,16H,3,12-15H2,1-2H3,(H2,29,34)(H,30,32).
What are the key properties of 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide?
5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 88569575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).