tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate

C22H29ClN6O3 — CID 88569552

IUPACtert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1Cl
InChIInChI=1S/C22H29ClN6O3/c1-5-16-18(23)27-20(17(26-16)19(24)30)25-14-6-8-15(9-7-14)28-10-12-29(13-11-28)21(31)32-22(2,3)4/h6-9H,5,10-13H2,1-4H3,(H2,24,30)(H,25,27)
InChIKeyRIOBZZLQPZVCAH-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 88569552) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
PubChem CID88569552
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC Nametert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1Cl
InChIInChI=1S/C22H29ClN6O3/c1-5-16-18(23)27-20(17(26-16)19(24)30)25-14-6-8-15(9-7-14)28-10-12-29(13-11-28)21(31)32-22(2,3)4/h6-9H,5,10-13H2,1-4H3,(H2,24,30)(H,25,27)
InChIKeyRIOBZZLQPZVCAH-UHFFFAOYSA-N
XLogP3.59
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
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

3-anilino-5-chloro-6-ethylpyrazine-2-carboxamide
CID 155756328
5-chloro-6-ethyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 87092141
5-chloro-6-ethyl-3-[3-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88571970
5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88572016
tert-butyl 4-[4-[[3-carbamoyl-5-ethyl-6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylate
CID 66643132
5-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
CID 88569768
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 86725387
tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate
CID 168970522
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate (CID 88569552) is tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate is CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1Cl.
What is the InChIKey of tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is RIOBZZLQPZVCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O3/c1-5-16-18(23)27-20(17(26-16)19(24)30)25-14-6-8-15(9-7-14)28-10-12-29(13-11-28)21(31)32-22(2,3)4/h6-9H,5,10-13H2,1-4H3,(H2,24,30)(H,25,27).
What are the key properties of tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 460.97 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 88569552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).