tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate

C25H33N5O4S2 — CID 175140978

IUPACtert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(CNCS[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cnc32)cc1
InChIInChI=1S/C25H33N5O4S2/c1-18-7-9-21(10-8-18)36(32,33)30-13-11-22-23(30)27-15-19(28-22)14-26-17-35-20-6-5-12-29(16-20)24(31)34-25(2,3)4/h7-11,13,15,20,26H,5-6,12,14,16-17H2,1-4H3/t20-/m1/s1
InChIKeyJDTNHOFIIIRMHJ-HXUWFJFHSA-N
MW531.70 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate (PubChem CID 175140978) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
PubChem CID175140978
Molecular FormulaC25H33N5O4S2
Molecular Weight531.70 g/mol
Exact Mass531.20
IUPAC Nametert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(CNCS[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cnc32)cc1
InChIInChI=1S/C25H33N5O4S2/c1-18-7-9-21(10-8-18)36(32,33)30-13-11-22-23(30)27-15-19(28-22)14-26-17-35-20-6-5-12-29(16-20)24(31)34-25(2,3)4/h7-11,13,15,20,26H,5-6,12,14,16-17H2,1-4H3/t20-/m1/s1
InChIKeyJDTNHOFIIIRMHJ-HXUWFJFHSA-N
XLogP4.16
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
3-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 175135934
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440448
3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440095
cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one
CID 89440560
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl] pyrrolidine-1-carboxylate
CID 175957452
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate (CID 175140978) is tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(CNCS[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate?
The InChIKey is JDTNHOFIIIRMHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-18-7-9-21(10-8-18)36(32,33)30-13-11-22-23(30)27-15-19(28-22)14-26-17-35-20-6-5-12-29(16-20)24(31)34-25(2,3)4/h7-11,13,15,20,26H,5-6,12,14,16-17H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylamino]methylsulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 175140978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).