4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride

C20H24Cl2N6O2 — CID 10026811

IUPAC4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)NCC2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C20H23ClN6O2.ClH/c21-16-15-9-8-14(27(15)20(29)18(26-16)25-13-2-1-3-13)10-24-19(28)12-6-4-11(5-7-12)17(22)23;/h4-7,13-14H,1-3,8-10H2,(H3,22,23)(H,24,28)(H,25,26);1H
InChIKeySZZNMEQNDKGGIH-UHFFFAOYSA-N
MW451.36 g/mol
LogP2.48
Rot. Bonds6

About 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride

4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride (PubChem CID 10026811) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride
PubChem CID10026811
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC Name4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)NCC2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C20H23ClN6O2.ClH/c21-16-15-9-8-14(27(15)20(29)18(26-16)25-13-2-1-3-13)10-24-19(28)12-6-4-11(5-7-12)17(22)23;/h4-7,13-14H,1-3,8-10H2,(H3,22,23)(H,24,28)(H,25,26);1H
InChIKeySZZNMEQNDKGGIH-UHFFFAOYSA-N
XLogP2.48
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride (CID 10026811) is 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)NCC2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride?
The InChIKey is SZZNMEQNDKGGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2.ClH/c21-16-15-9-8-14(27(15)20(29)18(26-16)25-13-2-1-3-13)10-24-19(28)12-6-4-11(5-7-12)17(22)23;/h4-7,13-14H,1-3,8-10H2,(H3,22,23)(H,24,28)(H,25,26);1H.
What are the key properties of 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride?
4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride has a molecular weight of 451.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[[1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 10026811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).