tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate

C24H30N8O4 — CID 58303409

IUPACtert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Nc1cncc(Nc2ccc(-c3cnn(C)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C24H30N8O4/c1-15-12-31(23(33)36-24(2,3)4)14-19(15)28-22-11-25-10-21(29-22)27-18-7-6-16(8-20(18)32(34)35)17-9-26-30(5)13-17/h6-11,13,15,19H,12,14H2,1-5H3,(H2,27,28,29)/t15-,19+/m1/s1
InChIKeyAUKHRAPZQXSZGH-BEFAXECRSA-N
MW494.56 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 58303409) has the molecular formula C24H30N8O4 and a molecular weight of 494.56 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID58303409
Molecular FormulaC24H30N8O4
Molecular Weight494.56 g/mol
Exact Mass494.24
IUPAC Nametert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Nc1cncc(Nc2ccc(-c3cnn(C)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C24H30N8O4/c1-15-12-31(23(33)36-24(2,3)4)14-19(15)28-22-11-25-10-21(29-22)27-18-7-6-16(8-20(18)32(34)35)17-9-26-30(5)13-17/h6-11,13,15,19H,12,14H2,1-5H3,(H2,27,28,29)/t15-,19+/m1/s1
InChIKeyAUKHRAPZQXSZGH-BEFAXECRSA-N
XLogP4.20
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 67213237
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972288

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate (CID 58303409) is tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Nc1cncc(Nc2ccc(-c3cnn(C)c3)cc2[N+](=O)[O-])n1.
What is the InChIKey of tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AUKHRAPZQXSZGH-BEFAXECRSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-15-12-31(23(33)36-24(2,3)4)14-19(15)28-22-11-25-10-21(29-22)27-18-7-6-16(8-20(18)32(34)35)17-9-26-30(5)13-17/h6-11,13,15,19H,12,14H2,1-5H3,(H2,27,28,29)/t15-,19+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).