[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C13H22N6O — CID 122191364

IUPAC[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESNc1ncc(CN2CCN(C(=O)[C@@H]3CCCN3)CC2)[nH]1
InChIInChI=1S/C13H22N6O/c14-13-16-8-10(17-13)9-18-4-6-19(7-5-18)12(20)11-2-1-3-15-11/h8,11,15H,1-7,9H2,(H3,14,16,17)/t11-/m0/s1
InChIKeyRVQJJXRTFNRIQR-NSHDSACASA-N
MW278.36 g/mol
LogP-0.61
Rot. Bonds3

About [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 122191364) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID122191364
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESNc1ncc(CN2CCN(C(=O)[C@@H]3CCCN3)CC2)[nH]1
InChIInChI=1S/C13H22N6O/c14-13-16-8-10(17-13)9-18-4-6-19(7-5-18)12(20)11-2-1-3-15-11/h8,11,15H,1-7,9H2,(H3,14,16,17)/t11-/m0/s1
InChIKeyRVQJJXRTFNRIQR-NSHDSACASA-N
XLogP-0.61
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 122191364) is [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is Nc1ncc(CN2CCN(C(=O)[C@@H]3CCCN3)CC2)[nH]1.
What is the InChIKey of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is RVQJJXRTFNRIQR-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N6O/c14-13-16-8-10(17-13)9-18-4-6-19(7-5-18)12(20)11-2-1-3-15-11/h8,11,15H,1-7,9H2,(H3,14,16,17)/t11-/m0/s1.
What are the key properties of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 278.36 g/mol, XLogP of -0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 122191364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).