tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate

C22H29ClN6O3S — CID 86725387

IUPACtert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCSc1nc(Cl)c(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)n1
InChIInChI=1S/C22H29ClN6O3S/c1-13-12-14(25-19-16(18(24)30)17(23)26-20(27-19)33-5)6-7-15(13)28-8-10-29(11-9-28)21(31)32-22(2,3)4/h6-7,12H,8-11H2,1-5H3,(H2,24,30)(H,25,26,27)
InChIKeyXUXYISMJIPMZTL-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate (PubChem CID 86725387) has the molecular formula C22H29ClN6O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
PubChem CID86725387
Molecular FormulaC22H29ClN6O3S
Molecular Weight493.03 g/mol
Exact Mass492.17
IUPAC Nametert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCSc1nc(Cl)c(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)n1
InChIInChI=1S/C22H29ClN6O3S/c1-13-12-14(25-19-16(18(24)30)17(23)26-20(27-19)33-5)6-7-15(13)28-8-10-29(11-9-28)21(31)32-22(2,3)4/h6-7,12H,8-11H2,1-5H3,(H2,24,30)(H,25,26,27)
InChIKeyXUXYISMJIPMZTL-UHFFFAOYSA-N
XLogP4.06
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
5-amino-3-(3-methyl-4-morpholin-4-ylanilino)-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate (CID 86725387) is tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate is CSc1nc(Cl)c(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)n1.
What is the InChIKey of tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The InChIKey is XUXYISMJIPMZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O3S/c1-13-12-14(25-19-16(18(24)30)17(23)26-20(27-19)33-5)6-7-15(13)28-8-10-29(11-9-28)21(31)32-22(2,3)4/h6-7,12H,8-11H2,1-5H3,(H2,24,30)(H,25,26,27).
What are the key properties of tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate has a molecular weight of 493.03 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86725387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).