3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride

C17H21Cl2N8O- — CID 162330319

IUPAC3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride
SMILESN/C(=N\[C@H]1CCN(Cc2ccccc2)C1)NC(=O)c1nc(Cl)c(N)nc1N.[Cl-]
InChIInChI=1S/C17H21ClN8O.ClH/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-11-6-7-26(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H4,19,20,24)(H3,21,22,25,27);1H/p-1/t11-;/m0./s1
InChIKeyQWXLBZNSPZKUDY-MERQFXBCSA-M
MW424.32 g/mol
LogP-2.38
Rot. Bonds4

About 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride

3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride (PubChem CID 162330319) has the molecular formula C17H21Cl2N8O- and a molecular weight of 424.32 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride
PubChem CID162330319
Molecular FormulaC17H21Cl2N8O-
Molecular Weight424.32 g/mol
Exact Mass423.12
IUPAC Name3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride
SMILESN/C(=N\[C@H]1CCN(Cc2ccccc2)C1)NC(=O)c1nc(Cl)c(N)nc1N.[Cl-]
InChIInChI=1S/C17H21ClN8O.ClH/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-11-6-7-26(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H4,19,20,24)(H3,21,22,25,27);1H/p-1/t11-;/m0./s1
InChIKeyQWXLBZNSPZKUDY-MERQFXBCSA-M
XLogP-2.38
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride (CID 162330319) is 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride is N/C(=N\[C@H]1CCN(Cc2ccccc2)C1)NC(=O)c1nc(Cl)c(N)nc1N.[Cl-].
What is the InChIKey of 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride?
The InChIKey is QWXLBZNSPZKUDY-MERQFXBCSA-M. The full InChI is InChI=1S/C17H21ClN8O.ClH/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-11-6-7-26(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H4,19,20,24)(H3,21,22,25,27);1H/p-1/t11-;/m0./s1.
What are the key properties of 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride?
3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride has a molecular weight of 424.32 g/mol, XLogP of -2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride is sourced from PubChem (CID 162330319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).