1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine

C21H26N6 — CID 166967993

IUPAC1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine
SMILES[H]/N=C(\[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(C)C)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C21H26N6/c1-14(2)16-12-26(11-15-6-4-3-5-7-15)13-17(16)20(23)27-18-8-9-24-21(18)25-10-19(27)22/h3-10,14,16-17,22-24H,11-13H2,1-2H3/b22-19+,23-20+/t16-,17-/m1/s1
InChIKeyVTCHGUNIKWLFIF-QSCSVAOHSA-N
MW362.48 g/mol
LogP3.07
Rot. Bonds4

About 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine

1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine (PubChem CID 166967993) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine
PubChem CID166967993
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine
SMILES[H]/N=C(\[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(C)C)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C21H26N6/c1-14(2)16-12-26(11-15-6-4-3-5-7-15)13-17(16)20(23)27-18-8-9-24-21(18)25-10-19(27)22/h3-10,14,16-17,22-24H,11-13H2,1-2H3/b22-19+,23-20+/t16-,17-/m1/s1
InChIKeyVTCHGUNIKWLFIF-QSCSVAOHSA-N
XLogP3.07
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
1-benzyl-N-cyclopropyl-4-propan-2-ylpyrrolidine-3-carboxamide
CID 155963829
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
2-amino-2-(1-benzylazetidin-3-yl)ethanol
CID 83908918
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine?
The IUPAC name of 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine (CID 166967993) is 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine is [H]/N=C(\[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(C)C)n1/c(=N/[H])cnc2[nH]ccc21.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine?
The InChIKey is VTCHGUNIKWLFIF-QSCSVAOHSA-N. The full InChI is InChI=1S/C21H26N6/c1-14(2)16-12-26(11-15-6-4-3-5-7-15)13-17(16)20(23)27-18-8-9-24-21(18)25-10-19(27)22/h3-10,14,16-17,22-24H,11-13H2,1-2H3/b22-19+,23-20+/t16-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine?
1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine has a molecular weight of 362.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-2-imine is sourced from PubChem (CID 166967993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).