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

C20H23ClN6O2 — CID 58630491

IUPAC4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NC[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C20H23ClN6O2/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)/t14-/m0/s1
InChIKeyCJYTVZVLDDCFGK-AWEZNQCLSA-N
MW414.90 g/mol
LogP2.06
Rot. Bonds6

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

4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide (PubChem CID 58630491) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide
PubChem CID58630491
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NC[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C20H23ClN6O2/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)/t14-/m0/s1
InChIKeyCJYTVZVLDDCFGK-AWEZNQCLSA-N
XLogP2.06
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.06
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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Related Compounds

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
1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one
CID 22169716
(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10392308
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
CID 10939772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
1-chloro-3-(cyclobutylamino)-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114794
1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 22169734
tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173213548
4-(cyclohexylamino)benzenecarboximidamide
CID 54550444
(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 142846935
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 90954244

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide?
The IUPAC name of 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide (CID 58630491) is 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide?
The canonical SMILES for 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide is [H]/N=C(\N)c1ccc(C(=O)NC[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide?
The InChIKey is CJYTVZVLDDCFGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN6O2/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)/t14-/m0/s1.
What are the key properties of 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide?
4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide has a molecular weight of 414.90 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[[(6S)-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]benzamide is sourced from PubChem (CID 58630491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).